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

C32H32N4O3S — CID 45189119

IUPAC(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3c(OC)ccc4ccccc34)C2)cc1
InChIInChI=1S/C32H32N4O3S/c1-38-24-11-13-25(14-12-24)40-26-17-29(32(37)33-18-23-19-35-16-6-5-9-31(35)34-23)36(20-26)21-28-27-8-4-3-7-22(27)10-15-30(28)39-2/h3-16,19,26,29H,17-18,20-21H2,1-2H3,(H,33,37)/t26-,29+/m1/s1
InChIKeyTXHJMMGIVWRCSS-UHSQPCAPSA-N
MW552.70 g/mol
LogP5.56
Rot. Bonds9

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

(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 45189119) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID45189119
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Name(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3c(OC)ccc4ccccc34)C2)cc1
InChIInChI=1S/C32H32N4O3S/c1-38-24-11-13-25(14-12-24)40-26-17-29(32(37)33-18-23-19-35-16-6-5-9-31(35)34-23)36(20-26)21-28-27-8-4-3-7-22(27)10-15-30(28)39-2/h3-16,19,26,29H,17-18,20-21H2,1-2H3,(H,33,37)/t26-,29+/m1/s1
InChIKeyTXHJMMGIVWRCSS-UHSQPCAPSA-N
XLogP5.56
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 118757296
(2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42381742
(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)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42431522
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 45221465
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methoxynaphthalene-2-carboxamide
CID 17397246
(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-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 119142839
(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 45180055
[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42472055
3-(difluoromethoxy)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-methoxybenzamide
CID 47040736
N-[(2,5-dimethoxyphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 87051264

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (CID 45189119) is (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3c(OC)ccc4ccccc34)C2)cc1.
What is the InChIKey of (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is TXHJMMGIVWRCSS-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-38-24-11-13-25(14-12-24)40-26-17-29(32(37)33-18-23-19-35-16-6-5-9-31(35)34-23)36(20-26)21-28-27-8-4-3-7-22(27)10-15-30(28)39-2/h3-16,19,26,29H,17-18,20-21H2,1-2H3,(H,33,37)/t26-,29+/m1/s1.
What are the key properties of (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45189119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).