cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C21H19F3N8O2 — CID 134455985

IUPACcis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3nc(C(F)F)[nH]c23)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H19F3N8O2/c1-32-8-25-18(31-32)9-4-3-5-12(16(9)34-2)26-13-7-14(28-21(33)10-6-11(10)22)27-19-15(13)29-20(30-19)17(23)24/h3-5,7-8,10-11,17H,6H2,1-2H3,(H3,26,27,28,29,30,33)/t10-,11+/m1/s1
InChIKeyGMLXAIQKSUZKTO-MNOVXSKESA-N
MW472.43 g/mol
LogP3.74
Rot. Bonds7

About cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134455985) has the molecular formula C21H19F3N8O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID134455985
Molecular FormulaC21H19F3N8O2
Molecular Weight472.43 g/mol
Exact Mass472.16
IUPAC Namecis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3nc(C(F)F)[nH]c23)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H19F3N8O2/c1-32-8-25-18(31-32)9-4-3-5-12(16(9)34-2)26-13-7-14(28-21(33)10-6-11(10)22)27-19-15(13)29-20(30-19)17(23)24/h3-5,7-8,10-11,17H,6H2,1-2H3,(H3,26,27,28,29,30,33)/t10-,11+/m1/s1
InChIKeyGMLXAIQKSUZKTO-MNOVXSKESA-N
XLogP3.74
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 134455985) is cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is COc1c(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3nc(C(F)F)[nH]c23)cccc1-c1ncn(C)n1.
What is the InChIKey of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is GMLXAIQKSUZKTO-MNOVXSKESA-N. The full InChI is InChI=1S/C21H19F3N8O2/c1-32-8-25-18(31-32)9-4-3-5-12(16(9)34-2)26-13-7-14(28-21(33)10-6-11(10)22)27-19-15(13)29-20(30-19)17(23)24/h3-5,7-8,10-11,17H,6H2,1-2H3,(H3,26,27,28,29,30,33)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).