N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C22H23F2N5O4S — CID 134455424

IUPACN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc([C@@H]2CCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C22H23F2N5O4S/c1-34(31,32)16-9-12(15-3-2-8-33-15)6-7-13(16)25-14-10-17(27-22(30)11-4-5-11)26-20-18(14)28-21(29-20)19(23)24/h6-7,9-11,15,19H,2-5,8H2,1H3,(H3,25,26,27,28,29,30)/t15-/m0/s1
InChIKeyLXWOSNSTVDVRQG-HNNXBMFYSA-N
MW491.52 g/mol
LogP4.24
Rot. Bonds7

About N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455424) has the molecular formula C22H23F2N5O4S and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455424
Molecular FormulaC22H23F2N5O4S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc([C@@H]2CCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C22H23F2N5O4S/c1-34(31,32)16-9-12(15-3-2-8-33-15)6-7-13(16)25-14-10-17(27-22(30)11-4-5-11)26-20-18(14)28-21(29-20)19(23)24/h6-7,9-11,15,19H,2-5,8H2,1H3,(H3,25,26,27,28,29,30)/t15-/m0/s1
InChIKeyLXWOSNSTVDVRQG-HNNXBMFYSA-N
XLogP4.24
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.24
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-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455424) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is CS(=O)(=O)c1cc([C@@H]2CCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is LXWOSNSTVDVRQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F2N5O4S/c1-34(31,32)16-9-12(15-3-2-8-33-15)6-7-13(16)25-14-10-17(27-22(30)11-4-5-11)26-20-18(14)28-21(29-20)19(23)24/h6-7,9-11,15,19H,2-5,8H2,1H3,(H3,25,26,27,28,29,30)/t15-/m0/s1.
What are the key properties of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 491.52 g/mol, XLogP of 4.24, 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-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).