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

C32H38F4N8O3 — CID 170422785

IUPAC4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[(3-methoxy-3-methylazetidin-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
SMILESCOC1(C)CN(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
InChIInChI=1S/C32H38F4N8O3/c1-15-22(32(34,35)36)18(9-20(37)38-15)24-23(33)25-21-27(44-10-17-5-6-19(39-17)26(44)16(2)47-28(21)40-24)42-29(41-25)46-14-31(7-8-31)13-43-11-30(3,12-43)45-4/h9,16-17,19,26,39H,5-8,10-14H2,1-4H3,(H2,37,38)/t16-,17+,19-,26+/m0/s1
InChIKeyQBHOZAZNNWWOBX-VZHCTCGTSA-N
MW658.70 g/mol
LogP4.11
Rot. Bonds7

About 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[(3-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-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 170422785) has the molecular formula C32H38F4N8O3 and a molecular weight of 658.70 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[(3-methoxy-3-methylazetidin-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-[(3-methoxy-3-methylazetidin-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 CID170422785
Molecular FormulaC32H38F4N8O3
Molecular Weight658.70 g/mol
Exact Mass658.30
IUPAC Name4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[(3-methoxy-3-methylazetidin-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
SMILESCOC1(C)CN(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
InChIInChI=1S/C32H38F4N8O3/c1-15-22(32(34,35)36)18(9-20(37)38-15)24-23(33)25-21-27(44-10-17-5-6-19(39-17)26(44)16(2)47-28(21)40-24)42-29(41-25)46-14-31(7-8-31)13-43-11-30(3,12-43)45-4/h9,16-17,19,26,39H,5-8,10-14H2,1-4H3,(H2,37,38)/t16-,17+,19-,26+/m0/s1
InChIKeyQBHOZAZNNWWOBX-VZHCTCGTSA-N
XLogP4.11
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[(3-methoxy-3-methylazetidin-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-[(3-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-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 170422785) is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[(3-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-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 COC1(C)CN(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-methoxy-3-methylazetidin-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 QBHOZAZNNWWOBX-VZHCTCGTSA-N. The full InChI is InChI=1S/C32H38F4N8O3/c1-15-22(32(34,35)36)18(9-20(37)38-15)24-23(33)25-21-27(44-10-17-5-6-19(39-17)26(44)16(2)47-28(21)40-24)42-29(41-25)46-14-31(7-8-31)13-43-11-30(3,12-43)45-4/h9,16-17,19,26,39H,5-8,10-14H2,1-4H3,(H2,37,38)/t16-,17+,19-,26+/m0/s1.
What are the key properties of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[(3-methoxy-3-methylazetidin-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-methoxy-3-methylazetidin-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 658.70 g/mol, XLogP of 4.11, 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-[(3-methoxy-3-methylazetidin-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 170422785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).