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

C27H26F2N12O2 — CID 134455691

IUPAC6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1
InChIInChI=1S/C27H26F2N12O2/c1-40-38-25(37-39-40)15-5-4-6-16(23(15)43-3)31-17-11-21(34-26-22(17)35-27(36-26)24(28)29)33-20-8-7-19(18(12-30)32-20)41-10-9-14(13-41)42-2/h4-8,11,14,24H,9-10,13H2,1-3H3,(H3,31,32,33,34,35,36)/t14-/m0/s1
InChIKeyULLINFZVNMRQQH-AWEZNQCLSA-N
MW588.58 g/mol
LogP4.07
Rot. Bonds9

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-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-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 134455691) has the molecular formula C27H26F2N12O2 and a molecular weight of 588.58 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-[(3S)-3-methoxypyrrolidin-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-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID134455691
Molecular FormulaC27H26F2N12O2
Molecular Weight588.58 g/mol
Exact Mass588.23
IUPAC Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1
InChIInChI=1S/C27H26F2N12O2/c1-40-38-25(37-39-40)15-5-4-6-16(23(15)43-3)31-17-11-21(34-26-22(17)35-27(36-26)24(28)29)33-20-8-7-19(18(12-30)32-20)41-10-9-14(13-41)42-2/h4-8,11,14,24H,9-10,13H2,1-3H3,(H3,31,32,33,34,35,36)/t14-/m0/s1
InChIKeyULLINFZVNMRQQH-AWEZNQCLSA-N
XLogP4.07
TPSA167.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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-[(3S)-3-methoxypyrrolidin-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-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (CID 134455691) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-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-[(3S)-3-methoxypyrrolidin-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-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)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-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is ULLINFZVNMRQQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H26F2N12O2/c1-40-38-25(37-39-40)15-5-4-6-16(23(15)43-3)31-17-11-21(34-26-22(17)35-27(36-26)24(28)29)33-20-8-7-19(18(12-30)32-20)41-10-9-14(13-41)42-2/h4-8,11,14,24H,9-10,13H2,1-3H3,(H3,31,32,33,34,35,36)/t14-/m0/s1.
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-[(3S)-3-methoxypyrrolidin-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-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 588.58 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 13 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-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134455691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).