[1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol

C31H35F6N7O4 — CID 171034579

IUPAC[1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@H](F)CN5CC(CO)(CO)C5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C31H35F6N7O4/c1-13-21(31(35,36)37)17(5-18(38)22(13)33)24-23(34)25-20-27(44-7-16-3-4-19(39-16)26(44)14(2)48-28(20)40-24)42-29(41-25)47-8-15(32)6-43-9-30(10-43,11-45)12-46/h5,14-16,19,26,39,45-46H,3-4,6-12,38H2,1-2H3/t14-,15-,16+,19-,26+/m0/s1
InChIKeyFIOWSIUBFVMONK-HNDFLYJFSA-N
MW683.65 g/mol
LogP2.97
Rot. Bonds8

About [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol

[1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol (PubChem CID 171034579) has the molecular formula C31H35F6N7O4 and a molecular weight of 683.65 g/mol. Its IUPAC name is [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol
PubChem CID171034579
Molecular FormulaC31H35F6N7O4
Molecular Weight683.65 g/mol
Exact Mass683.27
IUPAC Name[1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@H](F)CN5CC(CO)(CO)C5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C31H35F6N7O4/c1-13-21(31(35,36)37)17(5-18(38)22(13)33)24-23(34)25-20-27(44-7-16-3-4-19(39-16)26(44)14(2)48-28(20)40-24)42-29(41-25)47-8-15(32)6-43-9-30(10-43,11-45)12-46/h5,14-16,19,26,39,45-46H,3-4,6-12,38H2,1-2H3/t14-,15-,16+,19-,26+/m0/s1
InChIKeyFIOWSIUBFVMONK-HNDFLYJFSA-N
XLogP2.97
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.65
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol?
The IUPAC name of [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol (CID 171034579) is [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol.
What is the SMILES notation for [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol?
The canonical SMILES for [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@H](F)CN5CC(CO)(CO)C5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol?
The InChIKey is FIOWSIUBFVMONK-HNDFLYJFSA-N. The full InChI is InChI=1S/C31H35F6N7O4/c1-13-21(31(35,36)37)17(5-18(38)22(13)33)24-23(34)25-20-27(44-7-16-3-4-19(39-16)26(44)14(2)48-28(20)40-24)42-29(41-25)47-8-15(32)6-43-9-30(10-43,11-45)12-46/h5,14-16,19,26,39,45-46H,3-4,6-12,38H2,1-2H3/t14-,15-,16+,19-,26+/m0/s1.
What are the key properties of [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol?
[1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol has a molecular weight of 683.65 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-3-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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-17-yl]oxy]-2-fluoropropyl]-3-(hydroxymethyl)azetidin-3-yl]methanol is sourced from PubChem (CID 171034579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).