4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 170422792

IUPAC4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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
SMILESCO[C@@H]1CCN(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)C[C@@H]1F
InChIInChI=1S/C33H39F5N8O3/c1-15-24(33(36,37)38)18(10-22(39)40-15)26-25(35)27-23-29(46-11-17-4-5-20(41-17)28(46)16(2)49-30(23)42-26)44-31(43-27)48-14-32(7-8-32)13-45-9-6-21(47-3)19(34)12-45/h10,16-17,19-21,28,41H,4-9,11-14H2,1-3H3,(H2,39,40)/t16-,17+,19-,20-,21+,28+/m0/s1
InChIKeyMSSLOELGILPDDQ-IVKGMNEYSA-N
MW690.72 g/mol
LogP4.44
Rot. Bonds7

About 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 170422792) 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-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 Name4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 CID170422792
Molecular FormulaC33H39F5N8O3
Molecular Weight690.72 g/mol
Exact Mass690.31
IUPAC Name4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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
SMILESCO[C@@H]1CCN(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)C[C@@H]1F
InChIInChI=1S/C33H39F5N8O3/c1-15-24(33(36,37)38)18(10-22(39)40-15)26-25(35)27-23-29(46-11-17-4-5-20(41-17)28(46)16(2)49-30(23)42-26)44-31(43-27)48-14-32(7-8-32)13-45-9-6-21(47-3)19(34)12-45/h10,16-17,19-21,28,41H,4-9,11-14H2,1-3H3,(H2,39,40)/t16-,17+,19-,20-,21+,28+/m0/s1
InChIKeyMSSLOELGILPDDQ-IVKGMNEYSA-N
XLogP4.44
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.72
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 170422792) is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 CO[C@@H]1CCN(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)C[C@@H]1F.
What is the InChIKey of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 MSSLOELGILPDDQ-IVKGMNEYSA-N. The full InChI is InChI=1S/C33H39F5N8O3/c1-15-24(33(36,37)38)18(10-22(39)40-15)26-25(35)27-23-29(46-11-17-4-5-20(41-17)28(46)16(2)49-30(23)42-26)44-31(43-27)48-14-32(7-8-32)13-45-9-6-21(47-3)19(34)12-45/h10,16-17,19-21,28,41H,4-9,11-14H2,1-3H3,(H2,39,40)/t16-,17+,19-,20-,21+,28+/m0/s1.
What are the key properties of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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, 7 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-[[(3S,4R)-3-fluoro-4-methoxypiperidin-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 170422792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).