[4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid

C30H24FN5O3 — CID 69484610

IUPAC[4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(CN(C(=O)O)c2ccc(-c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2F)cc1
InChIInChI=1S/C30H24FN5O3/c1-18-23-11-12-34-27(23)9-8-26(18)35-29-21(14-32)15-33-16-24(29)20-5-10-28(25(31)13-20)36(30(37)38)17-19-3-6-22(39-2)7-4-19/h3-13,15-16,34H,17H2,1-2H3,(H,33,35)(H,37,38)
InChIKeyFHWJMONJJRECJO-UHFFFAOYSA-N
MW521.55 g/mol
LogP6.99
Rot. Bonds7

About [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid

[4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid (PubChem CID 69484610) has the molecular formula C30H24FN5O3 and a molecular weight of 521.55 g/mol. Its IUPAC name is [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid
PubChem CID69484610
Molecular FormulaC30H24FN5O3
Molecular Weight521.55 g/mol
Exact Mass521.19
IUPAC Name[4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(CN(C(=O)O)c2ccc(-c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2F)cc1
InChIInChI=1S/C30H24FN5O3/c1-18-23-11-12-34-27(23)9-8-26(18)35-29-21(14-32)15-33-16-24(29)20-5-10-28(25(31)13-20)36(30(37)38)17-19-3-6-22(39-2)7-4-19/h3-13,15-16,34H,17H2,1-2H3,(H,33,35)(H,37,38)
InChIKeyFHWJMONJJRECJO-UHFFFAOYSA-N
XLogP6.99
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The IUPAC name of [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid (CID 69484610) is [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid.
What is the SMILES notation for [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The canonical SMILES for [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid is COc1ccc(CN(C(=O)O)c2ccc(-c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2F)cc1.
What is the InChIKey of [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The InChIKey is FHWJMONJJRECJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O3/c1-18-23-11-12-34-27(23)9-8-26(18)35-29-21(14-32)15-33-16-24(29)20-5-10-28(25(31)13-20)36(30(37)38)17-19-3-6-22(39-2)7-4-19/h3-13,15-16,34H,17H2,1-2H3,(H,33,35)(H,37,38).
What are the key properties of [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid?
[4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid has a molecular weight of 521.55 g/mol, XLogP of 6.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]-2-fluorophenyl]-[(4-methoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 69484610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).