2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile

C25H19F7N4O — CID 142754754

IUPAC2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@]1(c2ccc(F)cc2)CN(c2ncc(C#N)cn2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H19F7N4O/c1-22(17-6-8-19(26)9-7-17)14-36(21-34-11-15(10-33)12-35-21)13-20(22)16-2-4-18(5-3-16)23(37,24(27,28)29)25(30,31)32/h2-9,11-12,20,37H,13-14H2,1H3/t20-,22+/m0/s1
InChIKeyMOFUDAJTVIAWPZ-RBBKRZOGSA-N
MW524.44 g/mol
LogP5.36
Rot. Bonds4

About 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile

2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 142754754) has the molecular formula C25H19F7N4O and a molecular weight of 524.44 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID142754754
Molecular FormulaC25H19F7N4O
Molecular Weight524.44 g/mol
Exact Mass524.14
IUPAC Name2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@]1(c2ccc(F)cc2)CN(c2ncc(C#N)cn2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H19F7N4O/c1-22(17-6-8-19(26)9-7-17)14-36(21-34-11-15(10-33)12-35-21)13-20(22)16-2-4-18(5-3-16)23(37,24(27,28)29)25(30,31)32/h2-9,11-12,20,37H,13-14H2,1H3/t20-,22+/m0/s1
InChIKeyMOFUDAJTVIAWPZ-RBBKRZOGSA-N
XLogP5.36
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 142754754) is 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is C[C@]1(c2ccc(F)cc2)CN(c2ncc(C#N)cn2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is MOFUDAJTVIAWPZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H19F7N4O/c1-22(17-6-8-19(26)9-7-17)14-36(21-34-11-15(10-33)12-35-21)13-20(22)16-2-4-18(5-3-16)23(37,24(27,28)29)25(30,31)32/h2-9,11-12,20,37H,13-14H2,1H3/t20-,22+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 524.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142754754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).