1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea

C26H27F2N7O2 — CID 71040975

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3cn[nH]c3)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H27F2N7O2/c1-3-37-25-16(2)24(35(33-25)18-7-5-4-6-8-18)32-26(36)31-23-15-34(19-12-29-30-13-19)14-20(23)17-9-10-21(27)22(28)11-17/h4-13,20,23H,3,14-15H2,1-2H3,(H,29,30)(H2,31,32,36)/t20-,23+/m0/s1
InChIKeyKKGKAOMQBXOCGU-NZQKXSOJSA-N
MW507.55 g/mol
LogP4.37
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 71040975) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
PubChem CID71040975
Molecular FormulaC26H27F2N7O2
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3cn[nH]c3)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H27F2N7O2/c1-3-37-25-16(2)24(35(33-25)18-7-5-4-6-8-18)32-26(36)31-23-15-34(19-12-29-30-13-19)14-20(23)17-9-10-21(27)22(28)11-17/h4-13,20,23H,3,14-15H2,1-2H3,(H,29,30)(H2,31,32,36)/t20-,23+/m0/s1
InChIKeyKKGKAOMQBXOCGU-NZQKXSOJSA-N
XLogP4.37
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 71040975) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3cn[nH]c3)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is KKGKAOMQBXOCGU-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-3-37-25-16(2)24(35(33-25)18-7-5-4-6-8-18)32-26(36)31-23-15-34(19-12-29-30-13-19)14-20(23)17-9-10-21(27)22(28)11-17/h4-13,20,23H,3,14-15H2,1-2H3,(H,29,30)(H2,31,32,36)/t20-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 507.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71040975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).