5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile

C27H27N9O2 — CID 138571716

IUPAC5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile
SMILESCc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3C[C@@H]4CCN(C)[C@@H]4C3)cn2)c2ncn(C)c2n1
InChIInChI=1S/C27H27N9O2/c1-16-8-19(10-28)29-12-22(16)38-24-9-20(25-26(33-24)35(3)15-31-25)32-23-5-4-17(11-30-23)27(37)36-13-18-6-7-34(2)21(18)14-36/h4-5,8-9,11-12,15,18,21H,6-7,13-14H2,1-3H3,(H,30,32,33)/t18-,21+/m0/s1
InChIKeyKNVMXRMFAFMEPO-GHTZIAJQSA-N
MW509.57 g/mol
LogP3.25
Rot. Bonds5

About 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile

5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile (PubChem CID 138571716) has the molecular formula C27H27N9O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile
PubChem CID138571716
Molecular FormulaC27H27N9O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile
SMILESCc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3C[C@@H]4CCN(C)[C@@H]4C3)cn2)c2ncn(C)c2n1
InChIInChI=1S/C27H27N9O2/c1-16-8-19(10-28)29-12-22(16)38-24-9-20(25-26(33-24)35(3)15-31-25)32-23-5-4-17(11-30-23)27(37)36-13-18-6-7-34(2)21(18)14-36/h4-5,8-9,11-12,15,18,21H,6-7,13-14H2,1-3H3,(H,30,32,33)/t18-,21+/m0/s1
InChIKeyKNVMXRMFAFMEPO-GHTZIAJQSA-N
XLogP3.25
TPSA125.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile (CID 138571716) is 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile is Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3C[C@@H]4CCN(C)[C@@H]4C3)cn2)c2ncn(C)c2n1.
What is the InChIKey of 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile?
The InChIKey is KNVMXRMFAFMEPO-GHTZIAJQSA-N. The full InChI is InChI=1S/C27H27N9O2/c1-16-8-19(10-28)29-12-22(16)38-24-9-20(25-26(33-24)35(3)15-31-25)32-23-5-4-17(11-30-23)27(37)36-13-18-6-7-34(2)21(18)14-36/h4-5,8-9,11-12,15,18,21H,6-7,13-14H2,1-3H3,(H,30,32,33)/t18-,21+/m0/s1.
What are the key properties of 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile?
5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile has a molecular weight of 509.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[5-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile is sourced from PubChem (CID 138571716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).