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

C21H21FN8O2 — CID 134456144

IUPAC(2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3C[C@@H]3F)nc3nc(C)[nH]c23)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H21FN8O2/c1-10-24-17-15(8-16(27-20(17)25-10)28-21(31)12-7-13(12)22)26-14-6-4-5-11(18(14)32-3)19-23-9-30(2)29-19/h4-6,8-9,12-13H,7H2,1-3H3,(H3,24,25,26,27,28,31)/t12?,13-/m0/s1
InChIKeyGKHOYGOAGNYFAD-ABLWVSNPSA-N
MW436.45 g/mol
LogP3.11
Rot. Bonds6

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

(2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134456144) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
PubChem CID134456144
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name(2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3C[C@@H]3F)nc3nc(C)[nH]c23)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H21FN8O2/c1-10-24-17-15(8-16(27-20(17)25-10)28-21(31)12-7-13(12)22)26-14-6-4-5-11(18(14)32-3)19-23-9-30(2)29-19/h4-6,8-9,12-13H,7H2,1-3H3,(H3,24,25,26,27,28,31)/t12?,13-/m0/s1
InChIKeyGKHOYGOAGNYFAD-ABLWVSNPSA-N
XLogP3.11
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134456144) is (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is COc1c(Nc2cc(NC(=O)C3C[C@@H]3F)nc3nc(C)[nH]c23)cccc1-c1ncn(C)n1.
What is the InChIKey of (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The InChIKey is GKHOYGOAGNYFAD-ABLWVSNPSA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-10-24-17-15(8-16(27-20(17)25-10)28-21(31)12-7-13(12)22)26-14-6-4-5-11(18(14)32-3)19-23-9-30(2)29-19/h4-6,8-9,12-13H,7H2,1-3H3,(H3,24,25,26,27,28,31)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
(2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134456144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).