[5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide

C26H23F4N4O2- — CID 145395594

IUPAC[5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide
SMILES[NH-]c1nc(-c2cccc(F)c2)cc2c1N=CC2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F4N4O2/c27-20-9-4-7-17(12-20)22-13-21-18(15-32-23(21)24(31)34-22)6-1-2-10-36-25(35)33-14-16-5-3-8-19(11-16)26(28,29)30/h3-5,7-9,11-13,15,18H,1-2,6,10,14H2,(H3,31,33,34,35)/p-1
InChIKeyKQLLOQHHKBUWJI-UHFFFAOYSA-M
MW499.49 g/mol
LogP7.49
Rot. Bonds8

About [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide

[5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide (PubChem CID 145395594) has the molecular formula C26H23F4N4O2- and a molecular weight of 499.49 g/mol. Its IUPAC name is [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide.

Molecular Properties

Compound Name[5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide
PubChem CID145395594
Molecular FormulaC26H23F4N4O2-
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name[5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide
SMILES[NH-]c1nc(-c2cccc(F)c2)cc2c1N=CC2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F4N4O2/c27-20-9-4-7-17(12-20)22-13-21-18(15-32-23(21)24(31)34-22)6-1-2-10-36-25(35)33-14-16-5-3-8-19(11-16)26(28,29)30/h3-5,7-9,11-13,15,18H,1-2,6,10,14H2,(H3,31,33,34,35)/p-1
InChIKeyKQLLOQHHKBUWJI-UHFFFAOYSA-M
XLogP7.49
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]carbamate
CID 110178223
9H-fluoren-9-ylmethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 110186506
ethyl N-[2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]carbamate
CID 137420595
ethyl N-[2-amino-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]carbamate
CID 137420613
Ethyl 2,6-bis(4-fluorobenzylamino)-pyridin-3-carbamate
CID 125319217
2-phenylethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]carbamate
CID 20258330
ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyridin-3-yl]carbamate
CID 58921739
N-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-5-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxamide
CID 124190785
4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 145395736
ethyl N-[2-amino-6-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
CID 159011470
[6-Amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
CID 110178248
ethyl N-[2-amino-6-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-3-pyridinyl]carbamate
CID 110179179

Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide?
The IUPAC name of [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide (CID 145395594) is [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide.
What is the SMILES notation for [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide?
The canonical SMILES for [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide is [NH-]c1nc(-c2cccc(F)c2)cc2c1N=CC2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide?
The InChIKey is KQLLOQHHKBUWJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24F4N4O2/c27-20-9-4-7-17(12-20)22-13-21-18(15-32-23(21)24(31)34-22)6-1-2-10-36-25(35)33-14-16-5-3-8-19(11-16)26(28,29)30/h3-5,7-9,11-13,15,18H,1-2,6,10,14H2,(H3,31,33,34,35)/p-1.
What are the key properties of [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide?
[5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide has a molecular weight of 499.49 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide is sourced from PubChem (CID 145395594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).