N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate

C26H29F5N5O4S- — CID 86692131

IUPACN-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate
SMILESCCc1sc(C(=O)N[C@@H]2[C@H](N(C(=O)[O-])C(C)(C)C)CCCC2(F)F)cc1-c1cnn2cc(OCC(F)(F)F)cnc12
InChIInChI=1S/C26H30F5N5O4S/c1-5-18-15(16-11-33-35-12-14(10-32-21(16)35)40-13-26(29,30)31)9-19(41-18)22(37)34-20-17(7-6-8-25(20,27)28)36(23(38)39)24(2,3)4/h9-12,17,20H,5-8,13H2,1-4H3,(H,34,37)(H,38,39)/p-1/t17-,20-/m1/s1
InChIKeyWNGAYVRVWJIPTL-YLJYHZDGSA-M
MW602.61 g/mol
LogP4.69
Rot. Bonds7

About N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate

N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate (PubChem CID 86692131) has the molecular formula C26H29F5N5O4S- and a molecular weight of 602.61 g/mol. Its IUPAC name is N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate
PubChem CID86692131
Molecular FormulaC26H29F5N5O4S-
Molecular Weight602.61 g/mol
Exact Mass602.19
IUPAC NameN-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate
SMILESCCc1sc(C(=O)N[C@@H]2[C@H](N(C(=O)[O-])C(C)(C)C)CCCC2(F)F)cc1-c1cnn2cc(OCC(F)(F)F)cnc12
InChIInChI=1S/C26H30F5N5O4S/c1-5-18-15(16-11-33-35-12-14(10-32-21(16)35)40-13-26(29,30)31)9-19(41-18)22(37)34-20-17(7-6-8-25(20,27)28)36(23(38)39)24(2,3)4/h9-12,17,20H,5-8,13H2,1-4H3,(H,34,37)(H,38,39)/p-1/t17-,20-/m1/s1
InChIKeyWNGAYVRVWJIPTL-YLJYHZDGSA-M
XLogP4.69
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate?
The IUPAC name of N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate (CID 86692131) is N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate is CCc1sc(C(=O)N[C@@H]2[C@H](N(C(=O)[O-])C(C)(C)C)CCCC2(F)F)cc1-c1cnn2cc(OCC(F)(F)F)cnc12.
What is the InChIKey of N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate?
The InChIKey is WNGAYVRVWJIPTL-YLJYHZDGSA-M. The full InChI is InChI=1S/C26H30F5N5O4S/c1-5-18-15(16-11-33-35-12-14(10-32-21(16)35)40-13-26(29,30)31)9-19(41-18)22(37)34-20-17(7-6-8-25(20,27)28)36(23(38)39)24(2,3)4/h9-12,17,20H,5-8,13H2,1-4H3,(H,34,37)(H,38,39)/p-1/t17-,20-/m1/s1.
What are the key properties of N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate?
N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate has a molecular weight of 602.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(1R,2R)-2-[[5-ethyl-4-[6-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]-3,3-difluorocyclohexyl]carbamate is sourced from PubChem (CID 86692131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).