3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole

C23H24F3N3O2 — CID 95854782

IUPAC3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole
SMILESCOc1cc(CN2C[C@@H](c3ccc(F)cc3)[C@H](c3cc(C(F)F)n[nH]3)C2)cc(OC)c1
InChIInChI=1S/C23H24F3N3O2/c1-30-17-7-14(8-18(9-17)31-2)11-29-12-19(15-3-5-16(24)6-4-15)20(13-29)21-10-22(23(25)26)28-27-21/h3-10,19-20,23H,11-13H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
InChIKeyRFEKHRCPVBDXJO-VQTJNVASSA-N
MW431.46 g/mol
LogP4.89
Rot. Bonds7

About 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole

3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole (PubChem CID 95854782) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole
PubChem CID95854782
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole
SMILESCOc1cc(CN2C[C@@H](c3ccc(F)cc3)[C@H](c3cc(C(F)F)n[nH]3)C2)cc(OC)c1
InChIInChI=1S/C23H24F3N3O2/c1-30-17-7-14(8-18(9-17)31-2)11-29-12-19(15-3-5-16(24)6-4-15)20(13-29)21-10-22(23(25)26)28-27-21/h3-10,19-20,23H,11-13H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
InChIKeyRFEKHRCPVBDXJO-VQTJNVASSA-N
XLogP4.89
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole (CID 95854782) is 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole is COc1cc(CN2C[C@@H](c3ccc(F)cc3)[C@H](c3cc(C(F)F)n[nH]3)C2)cc(OC)c1.
What is the InChIKey of 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole?
The InChIKey is RFEKHRCPVBDXJO-VQTJNVASSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-30-17-7-14(8-18(9-17)31-2)11-29-12-19(15-3-5-16(24)6-4-15)20(13-29)21-10-22(23(25)26)28-27-21/h3-10,19-20,23H,11-13H2,1-2H3,(H,27,28)/t19-,20+/m0/s1.
What are the key properties of 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole?
3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole has a molecular weight of 431.46 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole is sourced from PubChem (CID 95854782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).