1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea

C28H31F2N7O2 — CID 118128408

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3cn[nH]c3)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C28H31F2N7O2/c1-18-25(9-6-12-39-2)35-37(20-7-4-3-5-8-20)27(18)34-28(38)33-26-17-36(21-14-31-32-15-21)16-22(26)19-10-11-23(29)24(30)13-19/h3-5,7-8,10-11,13-15,22,26H,6,9,12,16-17H2,1-2H3,(H,31,32)(H2,33,34,38)/t22-,26+/m0/s1
InChIKeySBIQHCIREUVMHO-BKMJKUGQSA-N
MW535.60 g/mol
LogP4.56
Rot. Bonds9

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 118128408) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID118128408
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3cn[nH]c3)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C28H31F2N7O2/c1-18-25(9-6-12-39-2)35-37(20-7-4-3-5-8-20)27(18)34-28(38)33-26-17-36(21-14-31-32-15-21)16-22(26)19-10-11-23(29)24(30)13-19/h3-5,7-8,10-11,13-15,22,26H,6,9,12,16-17H2,1-2H3,(H,31,32)(H2,33,34,38)/t22-,26+/m0/s1
InChIKeySBIQHCIREUVMHO-BKMJKUGQSA-N
XLogP4.56
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 118128408) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCCc1nn(-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-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is SBIQHCIREUVMHO-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-18-25(9-6-12-39-2)35-37(20-7-4-3-5-8-20)27(18)34-28(38)33-26-17-36(21-14-31-32-15-21)16-22(26)19-10-11-23(29)24(30)13-19/h3-5,7-8,10-11,13-15,22,26H,6,9,12,16-17H2,1-2H3,(H,31,32)(H2,33,34,38)/t22-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 535.60 g/mol, XLogP of 4.56, 9 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-[5-(3-methoxypropyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 118128408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).