(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide

C27H26F2N4O2S — CID 42166845

IUPAC(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cc(F)ccc3F)C2)cc1
InChIInChI=1S/C27H26F2N4O2S/c1-35-21-6-8-22(9-7-21)36-23-13-25(33(17-23)15-18-12-19(28)5-10-24(18)29)27(34)30-14-20-16-32-11-3-2-4-26(32)31-20/h2-12,16,23,25H,13-15,17H2,1H3,(H,30,34)/t23-,25+/m1/s1
InChIKeyAGQJPDZNTPJJAZ-NOZRDPDXSA-N
MW508.59 g/mol
LogP4.67
Rot. Bonds8

About (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 42166845) has the molecular formula C27H26F2N4O2S and a molecular weight of 508.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID42166845
Molecular FormulaC27H26F2N4O2S
Molecular Weight508.59 g/mol
Exact Mass508.17
IUPAC Name(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cc(F)ccc3F)C2)cc1
InChIInChI=1S/C27H26F2N4O2S/c1-35-21-6-8-22(9-7-21)36-23-13-25(33(17-23)15-18-12-19(28)5-10-24(18)29)27(34)30-14-20-16-32-11-3-2-4-26(32)31-20/h2-12,16,23,25H,13-15,17H2,1H3,(H,30,34)/t23-,25+/m1/s1
InChIKeyAGQJPDZNTPJJAZ-NOZRDPDXSA-N
XLogP4.67
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (CID 42166845) is (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cc(F)ccc3F)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is AGQJPDZNTPJJAZ-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H26F2N4O2S/c1-35-21-6-8-22(9-7-21)36-23-13-25(33(17-23)15-18-12-19(28)5-10-24(18)29)27(34)30-14-20-16-32-11-3-2-4-26(32)31-20/h2-12,16,23,25H,13-15,17H2,1H3,(H,30,34)/t23-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42166845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).