N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide

C21H20FN5O2S — CID 92637091

IUPACN-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide
SMILESCc1nc([C@@H]2CCCN2C(=O)c2scnc2C)ncc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2S/c1-12-16(20(28)26-15-7-5-14(22)6-8-15)10-23-19(25-12)17-4-3-9-27(17)21(29)18-13(2)24-11-30-18/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,26,28)/t17-/m0/s1
InChIKeyZXWYTFASMXDVFW-KRWDZBQOSA-N
MW425.49 g/mol
LogP3.92
Rot. Bonds4

About N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide

N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide (PubChem CID 92637091) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide
PubChem CID92637091
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC NameN-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide
SMILESCc1nc([C@@H]2CCCN2C(=O)c2scnc2C)ncc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2S/c1-12-16(20(28)26-15-7-5-14(22)6-8-15)10-23-19(25-12)17-4-3-9-27(17)21(29)18-13(2)24-11-30-18/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,26,28)/t17-/m0/s1
InChIKeyZXWYTFASMXDVFW-KRWDZBQOSA-N
XLogP3.92
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-N-phenylpyrimidine-5-carboxamide
CID 110247436
2-(1-benzoylpyrrolidin-2-yl)-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110247451
2-[1-(1-ethylpyrazole-3-carbonyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110084594
2-[(2S)-1-(4-amino-4-oxobutanoyl)piperidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 92639759
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247458
2-[(2R)-1-[2-(3,4-dimethylphenyl)acetyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 92637216
N,N,4-trimethyl-2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 110247824
N-(4-fluorophenyl)-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92637215
2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637297
2-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110248981
2-[1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110076054
2-(1-benzoylpiperidin-2-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110247677

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide (CID 92637091) is N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide is Cc1nc([C@@H]2CCCN2C(=O)c2scnc2C)ncc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is ZXWYTFASMXDVFW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-12-16(20(28)26-15-7-5-14(22)6-8-15)10-23-19(25-12)17-4-3-9-27(17)21(29)18-13(2)24-11-30-18/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,26,28)/t17-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide?
N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 92637091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).