5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide

C38H36F3N7O3 — CID 58483918

IUPAC5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide
SMILESO=C(CCCc1ccc(F)cc1)Cn1c(C(=O)NCCc2ccc(F)cc2)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc21
InChIInChI=1S/C38H36F3N7O3/c39-26-10-6-24(7-11-26)3-1-5-30(49)20-48-32-15-14-28(41)19-31(32)35(34(48)38(50)42-17-16-25-8-12-27(40)13-9-25)51-21-29-4-2-18-47(29)37-33-36(44-22-43-33)45-23-46-37/h6-15,19,22-23,29H,1-5,16-18,20-21H2,(H,42,50)(H,43,44,45,46)/t29-/m1/s1
InChIKeyJTEVWSJMXQKFKI-GDLZYMKVSA-N
MW695.75 g/mol
LogP6.34
Rot. Bonds14

About 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide

5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide (PubChem CID 58483918) has the molecular formula C38H36F3N7O3 and a molecular weight of 695.75 g/mol. Its IUPAC name is 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide
PubChem CID58483918
Molecular FormulaC38H36F3N7O3
Molecular Weight695.75 g/mol
Exact Mass695.28
IUPAC Name5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide
SMILESO=C(CCCc1ccc(F)cc1)Cn1c(C(=O)NCCc2ccc(F)cc2)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc21
InChIInChI=1S/C38H36F3N7O3/c39-26-10-6-24(7-11-26)3-1-5-30(49)20-48-32-15-14-28(41)19-31(32)35(34(48)38(50)42-17-16-25-8-12-27(40)13-9-25)51-21-29-4-2-18-47(29)37-33-36(44-22-43-33)45-23-46-37/h6-15,19,22-23,29H,1-5,16-18,20-21H2,(H,42,50)(H,43,44,45,46)/t29-/m1/s1
InChIKeyJTEVWSJMXQKFKI-GDLZYMKVSA-N
XLogP6.34
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(E)-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide (3)
CID 122362931
[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 117881423
3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]propanamide
CID 145961668
3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylpropanamide
CID 145962747
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[3-[(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)amino]-2-oxopropyl]propanamide
CID 168275386
US12011444, Example 849
CID 156759888
US12011444, Example 848
CID 171991054
(2~{s})-2-Cyano-~{n},~{n}-Dimethyl-3-[5-[3-[(1~{s},2~{r})-2-Methylcyclohexyl]-3,5,8,10-Tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-Pentaen-4-Yl]furan-2-Yl]propanamide
CID 122197586
5-(3-Pyrrolidin-1-yl-propoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic Acid 4-fluoro-benzylamide
CID 16727337
4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58272792
methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate
CID 58483830
5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid
CID 58483836

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide (CID 58483918) is 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide is O=C(CCCc1ccc(F)cc1)Cn1c(C(=O)NCCc2ccc(F)cc2)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide?
The InChIKey is JTEVWSJMXQKFKI-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H36F3N7O3/c39-26-10-6-24(7-11-26)3-1-5-30(49)20-48-32-15-14-28(41)19-31(32)35(34(48)38(50)42-17-16-25-8-12-27(40)13-9-25)51-21-29-4-2-18-47(29)37-33-36(44-22-43-33)45-23-46-37/h6-15,19,22-23,29H,1-5,16-18,20-21H2,(H,42,50)(H,43,44,45,46)/t29-/m1/s1.
What are the key properties of 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide?
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide has a molecular weight of 695.75 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-(4-fluorophenyl)ethyl]-1-[5-(4-fluorophenyl)-2-oxopentyl]-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxamide is sourced from PubChem (CID 58483918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).