[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone

C31H32F2N6O3S — CID 57406269

IUPAC[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@@H](c5ccc(F)cc5)C4)cnn3-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C31H32F2N6O3S/c1-43(41,42)27-8-2-21(3-9-27)19-37-13-10-23(11-14-37)29-28(18-36-39(29)31-34-16-26(33)17-35-31)30(40)38-15-12-24(20-38)22-4-6-25(32)7-5-22/h2-9,16-18,23-24H,10-15,19-20H2,1H3/t24-/m1/s1
InChIKeyPOVBEZTXHJTBOA-XMMPIXPASA-N
MW606.70 g/mol
LogP4.35
Rot. Bonds7

About [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone

[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone (PubChem CID 57406269) has the molecular formula C31H32F2N6O3S and a molecular weight of 606.70 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
PubChem CID57406269
Molecular FormulaC31H32F2N6O3S
Molecular Weight606.70 g/mol
Exact Mass606.22
IUPAC Name[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@@H](c5ccc(F)cc5)C4)cnn3-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C31H32F2N6O3S/c1-43(41,42)27-8-2-21(3-9-27)19-37-13-10-23(11-14-37)29-28(18-36-39(29)31-34-16-26(33)17-35-31)30(40)38-15-12-24(20-38)22-4-6-25(32)7-5-22/h2-9,16-18,23-24H,10-15,19-20H2,1H3/t24-/m1/s1
InChIKeyPOVBEZTXHJTBOA-XMMPIXPASA-N
XLogP4.35
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone (CID 57406269) is [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone is CS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@@H](c5ccc(F)cc5)C4)cnn3-c3ncc(F)cn3)CC2)cc1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The InChIKey is POVBEZTXHJTBOA-XMMPIXPASA-N. The full InChI is InChI=1S/C31H32F2N6O3S/c1-43(41,42)27-8-2-21(3-9-27)19-37-13-10-23(11-14-37)29-28(18-36-39(29)31-34-16-26(33)17-35-31)30(40)38-15-12-24(20-38)22-4-6-25(32)7-5-22/h2-9,16-18,23-24H,10-15,19-20H2,1H3/t24-/m1/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone has a molecular weight of 606.70 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone is sourced from PubChem (CID 57406269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).