5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide

C26H30ClFN6O3 — CID 71041002

IUPAC5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide
SMILESCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)CC2c2ccc(Cl)c(F)c2)c1C
InChIInChI=1S/C26H30ClFN6O3/c1-16-23(25(35)29-2)32-34(18-7-5-4-6-8-18)24(16)31-26(36)30-22-15-33(11-12-37-3)14-19(22)17-9-10-20(27)21(28)13-17/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H,29,35)(H2,30,31,36)/t19?,22-/m1/s1
InChIKeyMPBMUPIKKUVPPG-AVKWCDSFSA-N
MW529.02 g/mol
LogP3.57
Rot. Bonds8

About 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide

5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide (PubChem CID 71041002) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.02 g/mol. Its IUPAC name is 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide
PubChem CID71041002
Molecular FormulaC26H30ClFN6O3
Molecular Weight529.02 g/mol
Exact Mass528.21
IUPAC Name5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide
SMILESCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)CC2c2ccc(Cl)c(F)c2)c1C
InChIInChI=1S/C26H30ClFN6O3/c1-16-23(25(35)29-2)32-34(18-7-5-4-6-8-18)24(16)31-26(36)30-22-15-33(11-12-37-3)14-19(22)17-9-10-20(27)21(28)13-17/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H,29,35)(H2,30,31,36)/t19?,22-/m1/s1
InChIKeyMPBMUPIKKUVPPG-AVKWCDSFSA-N
XLogP3.57
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-Chlorophenyl)ethyl]1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 44517703
N-[2-(3,4-Dichlorophenyl)ethyl]1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 45482288
N-[2-(2,4-Dichlorophenyl)ethyl]1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 45482296
N-(4-Chlorobenzyl)1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 45482309
N-[2-(4-Chlorophenyl)ethyl]1-(2,4-difluorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 45482312
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 155516229
US10323022, Example 583
CID 71015431
US10323022, Example 291
CID 71015460
US10323022, Example 349
CID 71015481
US10323022, Example 449
CID 71015492
US10323022, Example 534
CID 71015552
US10323022, Example 458
CID 71015553

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide (CID 71041002) is 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide is CNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)CC2c2ccc(Cl)c(F)c2)c1C.
What is the InChIKey of 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is MPBMUPIKKUVPPG-AVKWCDSFSA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-16-23(25(35)29-2)32-34(18-7-5-4-6-8-18)24(16)31-26(36)30-22-15-33(11-12-37-3)14-19(22)17-9-10-20(27)21(28)13-17/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H,29,35)(H2,30,31,36)/t19?,22-/m1/s1.
What are the key properties of 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide?
5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 529.02 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 71041002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).