(2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C18H17ClN6OS — CID 58706739

IUPAC(2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1ncc(-c2cccc(Nc3cc(Cl)ccn3)n2)s1
InChIInChI=1S/C18H17ClN6OS/c19-11-6-7-21-16(9-11)24-15-5-1-3-12(23-15)14-10-22-18(27-14)25-8-2-4-13(25)17(20)26/h1,3,5-7,9-10,13H,2,4,8H2,(H2,20,26)(H,21,23,24)/t13-/m0/s1
InChIKeyXPZDYUDYCNKQEU-ZDUSSCGKSA-N
MW400.90 g/mol
LogP3.45
Rot. Bonds5

About (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 58706739) has the molecular formula C18H17ClN6OS and a molecular weight of 400.90 g/mol. Its IUPAC name is (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID58706739
Molecular FormulaC18H17ClN6OS
Molecular Weight400.90 g/mol
Exact Mass400.09
IUPAC Name(2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1ncc(-c2cccc(Nc3cc(Cl)ccn3)n2)s1
InChIInChI=1S/C18H17ClN6OS/c19-11-6-7-21-16(9-11)24-15-5-1-3-12(23-15)14-10-22-18(27-14)25-8-2-4-13(25)17(20)26/h1,3,5-7,9-10,13H,2,4,8H2,(H2,20,26)(H,21,23,24)/t13-/m0/s1
InChIKeyXPZDYUDYCNKQEU-ZDUSSCGKSA-N
XLogP3.45
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 58706739) is (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1ncc(-c2cccc(Nc3cc(Cl)ccn3)n2)s1.
What is the InChIKey of (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XPZDYUDYCNKQEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClN6OS/c19-11-6-7-21-16(9-11)24-15-5-1-3-12(23-15)14-10-22-18(27-14)25-8-2-4-13(25)17(20)26/h1,3,5-7,9-10,13H,2,4,8H2,(H2,20,26)(H,21,23,24)/t13-/m0/s1.
What are the key properties of (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 400.90 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[6-[(4-chloro-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58706739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).