N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

C22H20ClN5O2 — CID 92636399

IUPACN-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCN(C(=O)c3ccccn3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O2/c1-14-18(21(29)27-17-7-5-16(23)6-8-17)12-25-20(26-14)15-9-11-28(13-15)22(30)19-4-2-3-10-24-19/h2-8,10,12,15H,9,11,13H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyQZJGLZUKUWWOJY-HNNXBMFYSA-N
MW421.89 g/mol
LogP3.72
Rot. Bonds4

About N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 92636399) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
PubChem CID92636399
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCN(C(=O)c3ccccn3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5O2/c1-14-18(21(29)27-17-7-5-16(23)6-8-17)12-25-20(26-14)15-9-11-28(13-15)22(30)19-4-2-3-10-24-19/h2-8,10,12,15H,9,11,13H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyQZJGLZUKUWWOJY-HNNXBMFYSA-N
XLogP3.72
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 92636399) is N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is Cc1nc([C@H]2CCN(C(=O)c3ccccn3)C2)ncc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is QZJGLZUKUWWOJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-14-18(21(29)27-17-7-5-16(23)6-8-17)12-25-20(26-14)15-9-11-28(13-15)22(30)19-4-2-3-10-24-19/h2-8,10,12,15H,9,11,13H2,1H3,(H,27,29)/t15-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 92636399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).