3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile

C31H34F2N8O2S — CID 178016980

IUPAC3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CN(Cc2cc(F)cc(C#N)c2)CC[C@H]1c1nccc2cnc(N[C@@H]3CCN(S(=O)(=O)c4cnn(C)c4)C[C@H]3F)cc12
InChIInChI=1S/C31H34F2N8O2S/c1-20-16-40(17-22-9-21(13-34)10-24(32)11-22)7-4-26(20)31-27-12-30(36-14-23(27)3-6-35-31)38-29-5-8-41(19-28(29)33)44(42,43)25-15-37-39(2)18-25/h3,6,9-12,14-15,18,20,26,28-29H,4-5,7-8,16-17,19H2,1-2H3,(H,36,38)/t20-,26-,28-,29-/m1/s1
InChIKeyRVGZXFOMPVRXID-CZECKZAGSA-N
MW620.73 g/mol
LogP4.21
Rot. Bonds7

About 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile

3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile (PubChem CID 178016980) has the molecular formula C31H34F2N8O2S and a molecular weight of 620.73 g/mol. Its IUPAC name is 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile
PubChem CID178016980
Molecular FormulaC31H34F2N8O2S
Molecular Weight620.73 g/mol
Exact Mass620.25
IUPAC Name3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CN(Cc2cc(F)cc(C#N)c2)CC[C@H]1c1nccc2cnc(N[C@@H]3CCN(S(=O)(=O)c4cnn(C)c4)C[C@H]3F)cc12
InChIInChI=1S/C31H34F2N8O2S/c1-20-16-40(17-22-9-21(13-34)10-24(32)11-22)7-4-26(20)31-27-12-30(36-14-23(27)3-6-35-31)38-29-5-8-41(19-28(29)33)44(42,43)25-15-37-39(2)18-25/h3,6,9-12,14-15,18,20,26,28-29H,4-5,7-8,16-17,19H2,1-2H3,(H,36,38)/t20-,26-,28-,29-/m1/s1
InChIKeyRVGZXFOMPVRXID-CZECKZAGSA-N
XLogP4.21
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[4-(1-Methylpyrazol-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyridine-4-carbonitrile
CID 145953916
US10072026, Example 8-24
CID 136214780
6-[[1-[4-(1-Methylpyrazol-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 145951220
US11254668, Example 170
CID 137501093
6-[[1-[4-(1-Methylpyrazol-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyridine-2-carbonitrile
CID 145959690
N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-4-fluorobenzenesulfonamide
CID 167529840
N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
CID 167993820
6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 42643852
N-(2,4-difluorophenyl)-5-[3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]quinoxalin-6-yl]pyridine-3-sulfonamide
CID 57843454
N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 66729617
N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 66729662
6-(3-cyano-5-methyl-1-pyridazin-4-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66737411

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile (CID 178016980) is 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile is C[C@@H]1CN(Cc2cc(F)cc(C#N)c2)CC[C@H]1c1nccc2cnc(N[C@@H]3CCN(S(=O)(=O)c4cnn(C)c4)C[C@H]3F)cc12.
What is the InChIKey of 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile?
The InChIKey is RVGZXFOMPVRXID-CZECKZAGSA-N. The full InChI is InChI=1S/C31H34F2N8O2S/c1-20-16-40(17-22-9-21(13-34)10-24(32)11-22)7-4-26(20)31-27-12-30(36-14-23(27)3-6-35-31)38-29-5-8-41(19-28(29)33)44(42,43)25-15-37-39(2)18-25/h3,6,9-12,14-15,18,20,26,28-29H,4-5,7-8,16-17,19H2,1-2H3,(H,36,38)/t20-,26-,28-,29-/m1/s1.
What are the key properties of 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile?
3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile has a molecular weight of 620.73 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(3S,4R)-4-[7-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]-3-methylpiperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 178016980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).