N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H29N3OS — CID 110231605

IUPACN-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)C1(Cc2ccc(-c3ccsc3)cc2)CCN(Cc2ccncc2)C1
InChIInChI=1S/C25H29N3OS/c1-19(2)27-24(29)25(10-13-28(18-25)16-21-7-11-26-12-8-21)15-20-3-5-22(6-4-20)23-9-14-30-17-23/h3-9,11-12,14,17,19H,10,13,15-16,18H2,1-2H3,(H,27,29)
InChIKeyWEUOTDIIIKOIMM-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.77
Rot. Bonds7

About N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110231605) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110231605
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)C1(Cc2ccc(-c3ccsc3)cc2)CCN(Cc2ccncc2)C1
InChIInChI=1S/C25H29N3OS/c1-19(2)27-24(29)25(10-13-28(18-25)16-21-7-11-26-12-8-21)15-20-3-5-22(6-4-20)23-9-14-30-17-23/h3-9,11-12,14,17,19H,10,13,15-16,18H2,1-2H3,(H,27,29)
InChIKeyWEUOTDIIIKOIMM-UHFFFAOYSA-N
XLogP4.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580024
(3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579994
1-[(6-methyl-2-pyridinyl)methyl]-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231421
(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579972
(3R)-N-propan-2-yl-1-(pyridin-3-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579692
(3R)-1-(2-methylpyrazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579957
(3S)-1-(2-methylpyrazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579956
(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 95848779
(3R)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580035
(3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579734
(3S)-1-(cyclopropylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579687
1-[(4-methoxyphenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231391

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110231605) is N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)C1(Cc2ccc(-c3ccsc3)cc2)CCN(Cc2ccncc2)C1.
What is the InChIKey of N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is WEUOTDIIIKOIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-19(2)27-24(29)25(10-13-28(18-25)16-21-7-11-26-12-8-21)15-20-3-5-22(6-4-20)23-9-14-30-17-23/h3-9,11-12,14,17,19H,10,13,15-16,18H2,1-2H3,(H,27,29).
What are the key properties of N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110231605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).