(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide

C23H21FN6O2 — CID 163269811

IUPAC(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
SMILESCc1ncnc(C)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(C#N)c3)C2)[nH]1
InChIInChI=1S/C23H21FN6O2/c1-13-21(14(2)27-12-26-13)19-5-6-20(29-19)23(32)30-8-7-15(11-30)22(31)28-17-3-4-18(24)16(9-17)10-25/h3-6,9,12,15,29H,7-8,11H2,1-2H3,(H,28,31)/t15-/m0/s1
InChIKeyQGIVWZJCLQGTCI-HNNXBMFYSA-N
MW432.46 g/mol
LogP3.20
Rot. Bonds4

About (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide

(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 163269811) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
PubChem CID163269811
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
SMILESCc1ncnc(C)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(C#N)c3)C2)[nH]1
InChIInChI=1S/C23H21FN6O2/c1-13-21(14(2)27-12-26-13)19-5-6-20(29-19)23(32)30-8-7-15(11-30)22(31)28-17-3-4-18(24)16(9-17)10-25/h3-6,9,12,15,29H,7-8,11H2,1-2H3,(H,28,31)/t15-/m0/s1
InChIKeyQGIVWZJCLQGTCI-HNNXBMFYSA-N
XLogP3.20
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-[5-(2-methyl-3-pyridinyl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 170425698
(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 118039071
(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 163269761
(3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269580
(3S)-1-[5-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrole-2-carbonyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269658
N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride
CID 155636998
(3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane
CID 169428005
N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 63184164
N-(3-cyano-4-fluorophenyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 126839287
3-amino-N-(3-cyano-4-fluorophenyl)cyclohexane-1-carboxamide
CID 63044726
1-(5-cyano-4-methyl-2-pyridinyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 155951687
(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269779

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide (CID 163269811) is (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide is Cc1ncnc(C)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(C#N)c3)C2)[nH]1.
What is the InChIKey of (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is QGIVWZJCLQGTCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-13-21(14(2)27-12-26-13)19-5-6-20(29-19)23(32)30-8-7-15(11-30)22(31)28-17-3-4-18(24)16(9-17)10-25/h3-6,9,12,15,29H,7-8,11H2,1-2H3,(H,28,31)/t15-/m0/s1.
What are the key properties of (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide?
(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 163269811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).