1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea

C26H26F2N6O — CID 149021480

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
SMILESCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(C3=CCN=C3)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H26F2N6O/c1-16-17(2)32-34(19-6-4-3-5-7-19)25(16)31-26(35)30-24-15-33(20-10-11-29-13-20)14-21(24)18-8-9-22(27)23(28)12-18/h3-10,12-13,21,24H,11,14-15H2,1-2H3,(H2,30,31,35)/t21-,24+/m0/s1
InChIKeyQDNZJZANUBMBGP-XUZZJYLKSA-N
MW476.53 g/mol
LogP4.33
Rot. Bonds5

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea (PubChem CID 149021480) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
PubChem CID149021480
Molecular FormulaC26H26F2N6O
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
SMILESCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(C3=CCN=C3)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C26H26F2N6O/c1-16-17(2)32-34(19-6-4-3-5-7-19)25(16)31-26(35)30-24-15-33(20-10-11-29-13-20)14-21(24)18-8-9-22(27)23(28)12-18/h3-10,12-13,21,24H,11,14-15H2,1-2H3,(H2,30,31,35)/t21-,24+/m0/s1
InChIKeyQDNZJZANUBMBGP-XUZZJYLKSA-N
XLogP4.33
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea (CID 149021480) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea is Cc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(C3=CCN=C3)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The InChIKey is QDNZJZANUBMBGP-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-16-17(2)32-34(19-6-4-3-5-7-19)25(16)31-26(35)30-24-15-33(20-10-11-29-13-20)14-21(24)18-8-9-22(27)23(28)12-18/h3-10,12-13,21,24H,11,14-15H2,1-2H3,(H2,30,31,35)/t21-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea has a molecular weight of 476.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2H-pyrrol-4-yl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea is sourced from PubChem (CID 149021480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).