tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol

C82H112F3N16O14- — CID 159117978

About tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol

tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol (PubChem CID 159117978) has the molecular formula C82H112F3N16O14- and a molecular weight of 1602.89 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol
• PubChem CID: 159117978
• Molecular Formula: C82H112F3N16O14-
• Molecular Weight: 1602.89 g/mol
• Exact Mass: 1601.85
• IUPAC Name: tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol
• SMILES: C.C.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1O.CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3O)nc12.CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3OC3CCC[C@@H]3NC(=O)OC(C)(C)C)nc12.C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@H]2CCC[C@H]2Oc2ccc(F)cc21.N[C@H]1CCC[C@@H]1O.[CH3-]
• InChI: InChI=1S/C27H34FN5O5.C20H20FN5O2.C17H17FN4O3.C10H19NO3.C5H11NO.2CH4.CH3/c1-6-36-25(34)19-15-29-33-13-12-23(32-24(19)33)30-16(2)18-14-17(28)10-11-21(18)37-22-9-7-8-20(22)31-26(35)38-27(3,4)5;1-11-13-9-12(21)5-6-16(13)28-17-4-2-3-15(17)24-20(27)14-10-22-26-8-7-18(23-11)25-19(14)26;1-3-25-17(24)13-9-19-22-7-6-15(21-16(13)22)20-10(2)12-8-11(18)4-5-14(12)23;1-10(2,3)14-9(13)11-7-5-4-6-8(7)12;6-4-2-1-3-5(4)7;;;/h10-16,20,22H,6-9H2,1-5H3,(H,30,32)(H,31,35);5-11,15,17H,2-4H2,1H3,(H,23,25)(H,24,27);4-10,23H,3H2,1-2H3,(H,20,21);7-8,12H,4-6H2,1-3H3,(H,11,13);4-5,7H,1-3,6H2;2*1H4;1H3/q;;;;;;;-1/t16-,20+,22?;11-,15+,17-;10-;7-,8-;4-,5-;;;/m11100.../s1
• InChIKey: KFIARZMRXLIOPU-MXZUAVTCSA-N
• XLogP: 14.06
• TPSA: 390.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.89
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol?

The IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol (CID 159117978) is tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol.

What is the SMILES notation for tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol?

The canonical SMILES for tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol is C.C.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1O.CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3O)nc12.CCOC(=O)c1cnn2ccc(N[C@H](C)c3cc(F)ccc3OC3CCC[C@@H]3NC(=O)OC(C)(C)C)nc12.C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@H]2CCC[C@H]2Oc2ccc(F)cc21.N[C@H]1CCC[C@@H]1O.[CH3-].

What is the InChIKey of tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol?

The InChIKey is KFIARZMRXLIOPU-MXZUAVTCSA-N. The full InChI is InChI=1S/C27H34FN5O5.C20H20FN5O2.C17H17FN4O3.C10H19NO3.C5H11NO.2CH4.CH3/c1-6-36-25(34)19-15-29-33-13-12-23(32-24(19)33)30-16(2)18-14-17(28)10-11-21(18)37-22-9-7-8-20(22)31-26(35)38-27(3,4)5;1-11-13-9-12(21)5-6-16(13)28-17-4-2-3-15(17)24-20(27)14-10-22-26-8-7-18(23-11)25-19(14)26;1-3-25-17(24)13-9-19-22-7-6-15(21-16(13)22)20-10(2)12-8-11(18)4-5-14(12)23;1-10(2,3)14-9(13)11-7-5-4-6-8(7)12;6-4-2-1-3-5(4)7;;;/h10-16,20,22H,6-9H2,1-5H3,(H,30,32)(H,31,35);5-11,15,17H,2-4H2,1H3,(H,23,25)(H,24,27);4-10,23H,3H2,1-2H3,(H,20,21);7-8,12H,4-6H2,1-3H3,(H,11,13);4-5,7H,1-3,6H2;2*1H4;1H3/q;;;;;;;-1/t16-,20+,22?;11-,15+,17-;10-;7-,8-;4-,5-;;;/m11100.../s1.

What are the key properties of tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol?

tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol has a molecular weight of 1602.89 g/mol, XLogP of 14.06, 14 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate;carbanide;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(4S,8R,16R)-13-fluoro-16-methyl-9-oxa-3,17,21,22,25-pentazapentacyclo[16.5.2.04,8.010,15.021,24]pentacosa-1(24),10(15),11,13,18(25),19,22-heptaen-2-one;methane;trans-(1S,2S)-2-aminocyclopentan-1-ol is sourced from PubChem (CID 159117978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).