4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C33H39F5N8O3 — CID 170422782

About 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170422782) has the molecular formula C33H39F5N8O3 and a molecular weight of 690.72 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 170422782
• Molecular Formula: C33H39F5N8O3
• Molecular Weight: 690.72 g/mol
• Exact Mass: 690.31
• IUPAC Name: 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COCC1(F)CCN(CC2(COc3nc4c5c(nc(-c6cc(N)nc(C)c6C(F)(F)F)c(F)c5n3)O[C@@H](C)[C@@H]3[C@@H]5CC[C@H](CN43)N5)CC2)C1
• InChI: InChI=1S/C33H39F5N8O3/c1-16-23(33(36,37)38)19(10-21(39)40-16)25-24(34)26-22-28(46-11-18-4-5-20(41-18)27(46)17(2)49-29(22)42-25)44-30(43-26)48-14-31(6-7-31)12-45-9-8-32(35,13-45)15-47-3/h10,17-18,20,27,41H,4-9,11-15H2,1-3H3,(H2,39,40)/t17-,18+,20-,27+,32?/m0/s1
• InChIKey: VSRINGPRZNOCFN-BMNPGQKFSA-N
• XLogP: 4.44
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170422782) is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is COCC1(F)CCN(CC2(COc3nc4c5c(nc(-c6cc(N)nc(C)c6C(F)(F)F)c(F)c5n3)O[C@@H](C)[C@@H]3[C@@H]5CC[C@H](CN43)N5)CC2)C1.

What is the InChIKey of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is VSRINGPRZNOCFN-BMNPGQKFSA-N. The full InChI is InChI=1S/C33H39F5N8O3/c1-16-23(33(36,37)38)19(10-21(39)40-16)25-24(34)26-22-28(46-11-18-4-5-20(41-18)27(46)17(2)49-29(22)42-25)44-30(43-26)48-14-31(6-7-31)12-45-9-8-32(35,13-45)15-47-3/h10,17-18,20,27,41H,4-9,11-15H2,1-3H3,(H2,39,40)/t17-,18+,20-,27+,32?/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 690.72 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170422782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).