(2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide

C23H29N5O2 — CID 155525049

IUPAC(2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIInChI=1S/C23H29N5O2/c1-16(25-22(29)21-6-4-12-27(21)2)17-7-9-20(10-8-17)26-23(30)28-14-19(15-28)18-5-3-11-24-13-18/h3,5,7-11,13,16,19,21H,4,6,12,14-15H2,1-2H3,(H,25,29)(H,26,30)/t16-,21-/m0/s1
InChIKeySGQWBBAYIWGBMQ-KKSFZXQISA-N
MW407.52 g/mol
LogP2.98
Rot. Bonds5

About (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155525049) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID155525049
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIInChI=1S/C23H29N5O2/c1-16(25-22(29)21-6-4-12-27(21)2)17-7-9-20(10-8-17)26-23(30)28-14-19(15-28)18-5-3-11-24-13-18/h3,5,7-11,13,16,19,21H,4,6,12,14-15H2,1-2H3,(H,25,29)(H,26,30)/t16-,21-/m0/s1
InChIKeySGQWBBAYIWGBMQ-KKSFZXQISA-N
XLogP2.98
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155525049) is (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1.
What is the InChIKey of (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is SGQWBBAYIWGBMQ-KKSFZXQISA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(25-22(29)21-6-4-12-27(21)2)17-7-9-20(10-8-17)26-23(30)28-14-19(15-28)18-5-3-11-24-13-18/h3,5,7-11,13,16,19,21H,4,6,12,14-15H2,1-2H3,(H,25,29)(H,26,30)/t16-,21-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[(1S)-1-[4-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155525049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).