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

C25H26N4O3S — CID 42381742

IUPAC(2S,4R)-1-(furan-2-ylmethyl)-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(Cc3ccco3)C2)cc1
InChIInChI=1S/C25H26N4O3S/c1-31-19-7-9-21(10-8-19)33-22-13-23(29(17-22)16-20-5-4-12-32-20)25(30)26-14-18-15-28-11-3-2-6-24(28)27-18/h2-12,15,22-23H,13-14,16-17H2,1H3,(H,26,30)/t22-,23+/m1/s1
InChIKeyZCTUGQZHZLWZHN-PKTZIBPZSA-N
MW462.58 g/mol
LogP3.99
Rot. Bonds8

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

(2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 42381742) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID42381742
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name(2S,4R)-1-(furan-2-ylmethyl)-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(Cc3ccco3)C2)cc1
InChIInChI=1S/C25H26N4O3S/c1-31-19-7-9-21(10-8-19)33-22-13-23(29(17-22)16-20-5-4-12-32-20)25(30)26-14-18-15-28-11-3-2-6-24(28)27-18/h2-12,15,22-23H,13-14,16-17H2,1H3,(H,26,30)/t22-,23+/m1/s1
InChIKeyZCTUGQZHZLWZHN-PKTZIBPZSA-N
XLogP3.99
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 45189119
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42431522
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42166845
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 45221465
(2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 118757296
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 119142839
4-(furan-2-yl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)butan-2-amine
CID 60695653
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(imidazo[1,2-a]pyridin-2-ylmethyl)benzamide
CID 17441492
1-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea
CID 94027923
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 45195698
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 42499482
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methoxynaphthalene-2-carboxamide
CID 17397246

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (CID 42381742) is (2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(furan-2-ylmethyl)-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(Cc3ccco3)C2)cc1.
What is the InChIKey of (2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is ZCTUGQZHZLWZHN-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-31-19-7-9-21(10-8-19)33-22-13-23(29(17-22)16-20-5-4-12-32-20)25(30)26-14-18-15-28-11-3-2-6-24(28)27-18/h2-12,15,22-23H,13-14,16-17H2,1H3,(H,26,30)/t22-,23+/m1/s1.
What are the key properties of (2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42381742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).