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

C25H28F2N6O3 — CID 71041071

IUPAC4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(N)=O)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H28F2N6O3/c1-32-23(12-21(31-32)15-3-5-16(6-4-15)24(28)34)30-25(35)29-22-14-33(9-10-36-2)13-18(22)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t18-,22+/m0/s1
InChIKeyZWNJRZOXYORPAX-PGRDOPGGSA-N
MW498.53 g/mol
LogP2.70
Rot. Bonds8

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

4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide (PubChem CID 71041071) has the molecular formula C25H28F2N6O3 and a molecular weight of 498.53 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]benzamide.

Molecular Properties

Compound Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide
PubChem CID71041071
Molecular FormulaC25H28F2N6O3
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(N)=O)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H28F2N6O3/c1-32-23(12-21(31-32)15-3-5-16(6-4-15)24(28)34)30-25(35)29-22-14-33(9-10-36-2)13-18(22)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t18-,22+/m0/s1
InChIKeyZWNJRZOXYORPAX-PGRDOPGGSA-N
XLogP2.70
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.70
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]benzamide?
The IUPAC name of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide (CID 71041071) is 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide.
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]benzamide?
The canonical SMILES for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(N)=O)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide?
The InChIKey is ZWNJRZOXYORPAX-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H28F2N6O3/c1-32-23(12-21(31-32)15-3-5-16(6-4-15)24(28)34)30-25(35)29-22-14-33(9-10-36-2)13-18(22)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t18-,22+/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]benzamide?
4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzamide has a molecular weight of 498.53 g/mol, XLogP of 2.70, 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]benzamide is sourced from PubChem (CID 71041071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).