(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide

C27H27ClN4O2S — CID 42431522

IUPAC(2S,4R)-1-[(3-chlorophenyl)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(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C27H27ClN4O2S/c1-34-22-8-10-23(11-9-22)35-24-14-25(32(18-24)16-19-5-4-6-20(28)13-19)27(33)29-15-21-17-31-12-3-2-7-26(31)30-21/h2-13,17,24-25H,14-16,18H2,1H3,(H,29,33)/t24-,25+/m1/s1
InChIKeySEZPSWMCEJIBIZ-RPBOFIJWSA-N
MW507.06 g/mol
LogP5.05
Rot. Bonds8

About (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 42431522) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID42431522
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC Name(2S,4R)-1-[(3-chlorophenyl)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(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C27H27ClN4O2S/c1-34-22-8-10-23(11-9-22)35-24-14-25(32(18-24)16-19-5-4-6-20(28)13-19)27(33)29-15-21-17-31-12-3-2-7-26(31)30-21/h2-13,17,24-25H,14-16,18H2,1H3,(H,29,33)/t24-,25+/m1/s1
InChIKeySEZPSWMCEJIBIZ-RPBOFIJWSA-N
XLogP5.05
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (CID 42431522) is (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3-chlorophenyl)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(Cc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is SEZPSWMCEJIBIZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-34-22-8-10-23(11-9-22)35-24-14-25(32(18-24)16-19-5-4-6-20(28)13-19)27(33)29-15-21-17-31-12-3-2-7-26(31)30-21/h2-13,17,24-25H,14-16,18H2,1H3,(H,29,33)/t24-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 507.06 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42431522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).