4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide

C25H27BrF2N6O3 — CID 71041577

IUPAC4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide
SMILESCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C25H27BrF2N6O3/c1-29-24(35)22-21(26)23(34(32-22)16-6-4-3-5-7-16)31-25(36)30-20-14-33(10-11-37-2)13-17(20)15-8-9-18(27)19(28)12-15/h3-9,12,17,20H,10-11,13-14H2,1-2H3,(H,29,35)(H2,30,31,36)/t17-,20+/m0/s1
InChIKeyKQPAHVZBFUUIDO-FXAWDEMLSA-N
MW577.43 g/mol
LogP3.51
Rot. Bonds8

About 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide

4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide (PubChem CID 71041577) has the molecular formula C25H27BrF2N6O3 and a molecular weight of 577.43 g/mol. Its IUPAC name is 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide
PubChem CID71041577
Molecular FormulaC25H27BrF2N6O3
Molecular Weight577.43 g/mol
Exact Mass576.13
IUPAC Name4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide
SMILESCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C25H27BrF2N6O3/c1-29-24(35)22-21(26)23(34(32-22)16-6-4-3-5-7-16)31-25(36)30-20-14-33(10-11-37-2)13-17(20)15-8-9-18(27)19(28)12-15/h3-9,12,17,20H,10-11,13-14H2,1-2H3,(H,29,35)(H2,30,31,36)/t17-,20+/m0/s1
InChIKeyKQPAHVZBFUUIDO-FXAWDEMLSA-N
XLogP3.51
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide (CID 71041577) is 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide is CNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1Br.
What is the InChIKey of 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is KQPAHVZBFUUIDO-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H27BrF2N6O3/c1-29-24(35)22-21(26)23(34(32-22)16-6-4-3-5-7-16)31-25(36)30-20-14-33(10-11-37-2)13-17(20)15-8-9-18(27)19(28)12-15/h3-9,12,17,20H,10-11,13-14H2,1-2H3,(H,29,35)(H2,30,31,36)/t17-,20+/m0/s1.
What are the key properties of 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide?
4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 577.43 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-methyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 71041577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).