6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile

C26H22F2N12O2 — CID 134456551

IUPAC6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CCCC4=O)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1
InChIInChI=1S/C26H22F2N12O2/c1-39-37-24(36-38-39)13-5-3-6-14(22(13)42-2)30-15-11-19(33-25-21(15)34-26(35-25)23(27)28)32-18-9-8-17(16(12-29)31-18)40-10-4-7-20(40)41/h3,5-6,8-9,11,23H,4,7,10H2,1-2H3,(H3,30,31,32,33,34,35)
InChIKeyXRSNKFWASBEDFQ-UHFFFAOYSA-N
MW572.54 g/mol
LogP3.98
Rot. Bonds8

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile (PubChem CID 134456551) has the molecular formula C26H22F2N12O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
PubChem CID134456551
Molecular FormulaC26H22F2N12O2
Molecular Weight572.54 g/mol
Exact Mass572.20
IUPAC Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CCCC4=O)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1
InChIInChI=1S/C26H22F2N12O2/c1-39-37-24(36-38-39)13-5-3-6-14(22(13)42-2)30-15-11-19(33-25-21(15)34-26(35-25)23(27)28)32-18-9-8-17(16(12-29)31-18)40-10-4-7-20(40)41/h3,5-6,8-9,11,23H,4,7,10H2,1-2H3,(H3,30,31,32,33,34,35)
InChIKeyXRSNKFWASBEDFQ-UHFFFAOYSA-N
XLogP3.98
TPSA175.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile (CID 134456551) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3ccc(N4CCCC4=O)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The InChIKey is XRSNKFWASBEDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N12O2/c1-39-37-24(36-38-39)13-5-3-6-14(22(13)42-2)30-15-11-19(33-25-21(15)34-26(35-25)23(27)28)32-18-9-8-17(16(12-29)31-18)40-10-4-7-20(40)41/h3,5-6,8-9,11,23H,4,7,10H2,1-2H3,(H3,30,31,32,33,34,35).
What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile has a molecular weight of 572.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 134456551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).