4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide

C26H30F2N6O3 — CID 71041076

IUPAC4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)n(C)n2)cc1
InChIInChI=1S/C26H30F2N6O3/c1-29-25(35)17-6-4-16(5-7-17)22-13-24(33(2)32-22)31-26(36)30-23-15-34(10-11-37-3)14-19(23)18-8-9-20(27)21(28)12-18/h4-9,12-13,19,23H,10-11,14-15H2,1-3H3,(H,29,35)(H2,30,31,36)/t19-,23+/m0/s1
InChIKeyKKHNXTUIKKQIEI-WMZHIEFXSA-N
MW512.56 g/mol
LogP2.96
Rot. Bonds8

About 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide

4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide (PubChem CID 71041076) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide
PubChem CID71041076
Molecular FormulaC26H30F2N6O3
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)n(C)n2)cc1
InChIInChI=1S/C26H30F2N6O3/c1-29-25(35)17-6-4-16(5-7-17)22-13-24(33(2)32-22)31-26(36)30-23-15-34(10-11-37-3)14-19(23)18-8-9-20(27)21(28)12-18/h4-9,12-13,19,23H,10-11,14-15H2,1-3H3,(H,29,35)(H2,30,31,36)/t19-,23+/m0/s1
InChIKeyKKHNXTUIKKQIEI-WMZHIEFXSA-N
XLogP2.96
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide (CID 71041076) is 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)n(C)n2)cc1.
What is the InChIKey of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide?
The InChIKey is KKHNXTUIKKQIEI-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-29-25(35)17-6-4-16(5-7-17)22-13-24(33(2)32-22)31-26(36)30-23-15-34(10-11-37-3)14-19(23)18-8-9-20(27)21(28)12-18/h4-9,12-13,19,23H,10-11,14-15H2,1-3H3,(H,29,35)(H2,30,31,36)/t19-,23+/m0/s1.
What are the key properties of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide?
4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide has a molecular weight of 512.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N-methylbenzamide is sourced from PubChem (CID 71041076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).