N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C22H21F2N7O2 — CID 134455822

IUPACN-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1cc(-c2cncn2C)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C22H21F2N7O2/c1-31-10-25-9-15(31)12-5-6-13(16(7-12)33-2)26-14-8-17(28-22(32)11-3-4-11)27-20-18(14)29-21(30-20)19(23)24/h5-11,19H,3-4H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyCQBANRNJIXNWCS-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.40
Rot. Bonds7

About N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455822) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455822
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC NameN-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1cc(-c2cncn2C)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C22H21F2N7O2/c1-31-10-25-9-15(31)12-5-6-13(16(7-12)33-2)26-14-8-17(28-22(32)11-3-4-11)27-20-18(14)29-21(30-20)19(23)24/h5-11,19H,3-4H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyCQBANRNJIXNWCS-UHFFFAOYSA-N
XLogP4.40
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455822) is N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1cc(-c2cncn2C)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is CQBANRNJIXNWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-31-10-25-9-15(31)12-5-6-13(16(7-12)33-2)26-14-8-17(28-22(32)11-3-4-11)27-20-18(14)29-21(30-20)19(23)24/h5-11,19H,3-4H2,1-2H3,(H3,26,27,28,29,30,32).
What are the key properties of N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 453.45 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).