4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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

C33H38F4N8O3 — CID 170422775

IUPAC4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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
SMILESCc1nc(N)cc(-c2nc3c4c(nc(OCC5(CN6CC[C@H]7OCC[C@H]76)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C33H38F4N8O3/c1-15-24(33(35,36)37)18(11-22(38)39-15)26-25(34)27-23-29(45-12-17-3-4-19(40-17)28(45)16(2)48-30(23)41-26)43-31(42-27)47-14-32(7-8-32)13-44-9-5-21-20(44)6-10-46-21/h11,16-17,19-21,28,40H,3-10,12-14H2,1-2H3,(H2,38,39)/t16-,17+,19-,20+,21+,28+/m0/s1
InChIKeyGHUOFZZEXAGPMR-NZSNQUTOSA-N
MW670.71 g/mol
LogP4.25
Rot. Bonds6

About 4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 170422775) has the molecular formula C33H38F4N8O3 and a molecular weight of 670.71 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 Name4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 CID170422775
Molecular FormulaC33H38F4N8O3
Molecular Weight670.71 g/mol
Exact Mass670.30
IUPAC Name4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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
SMILESCc1nc(N)cc(-c2nc3c4c(nc(OCC5(CN6CC[C@H]7OCC[C@H]76)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C33H38F4N8O3/c1-15-24(33(35,36)37)18(11-22(38)39-15)26-25(34)27-23-29(45-12-17-3-4-19(40-17)28(45)16(2)48-30(23)41-26)43-31(42-27)47-14-32(7-8-32)13-44-9-5-21-20(44)6-10-46-21/h11,16-17,19-21,28,40H,3-10,12-14H2,1-2H3,(H2,38,39)/t16-,17+,19-,20+,21+,28+/m0/s1
InChIKeyGHUOFZZEXAGPMR-NZSNQUTOSA-N
XLogP4.25
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 170422775) is 4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 Cc1nc(N)cc(-c2nc3c4c(nc(OCC5(CN6CC[C@H]7OCC[C@H]76)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of 4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 GHUOFZZEXAGPMR-NZSNQUTOSA-N. The full InChI is InChI=1S/C33H38F4N8O3/c1-15-24(33(35,36)37)18(11-22(38)39-15)26-25(34)27-23-29(45-12-17-3-4-19(40-17)28(45)16(2)48-30(23)41-26)43-31(42-27)47-14-32(7-8-32)13-44-9-5-21-20(44)6-10-46-21/h11,16-17,19-21,28,40H,3-10,12-14H2,1-2H3,(H2,38,39)/t16-,17+,19-,20+,21+,28+/m0/s1.
What are the key properties of 4-[(4R,7S,8S,9S)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 670.71 g/mol, XLogP of 4.25, 6 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)-17-[[1-[[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]cyclopropyl]methoxy]-14-fluoro-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 170422775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).