benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate

C38H38F2N6O5S — CID 140912577

IUPACbenzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate
SMILESCc1ccc2c(NS(=O)(=O)CC3(F)CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2C[C@@H](C)CN(C(=O)OCc3ccccc3)C2)n1
InChIInChI=1S/C38H38F2N6O5S/c1-24-19-27(21-46(20-24)37(47)50-22-26-7-4-3-5-8-26)43-36-42-18-14-32(44-36)30-9-6-17-41-35(30)51-34-25(2)10-11-28-29(34)12-13-31(39)33(28)45-52(48,49)23-38(40)15-16-38/h3-14,17-18,24,27,45H,15-16,19-23H2,1-2H3,(H,42,43,44)/t24-,27+/m1/s1
InChIKeyDTAUVQYCKXUYEQ-SQHAQQRYSA-N
MW728.82 g/mol
LogP7.63
Rot. Bonds11

About benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate

benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate (PubChem CID 140912577) has the molecular formula C38H38F2N6O5S and a molecular weight of 728.82 g/mol. Its IUPAC name is benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate
PubChem CID140912577
Molecular FormulaC38H38F2N6O5S
Molecular Weight728.82 g/mol
Exact Mass728.26
IUPAC Namebenzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate
SMILESCc1ccc2c(NS(=O)(=O)CC3(F)CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2C[C@@H](C)CN(C(=O)OCc3ccccc3)C2)n1
InChIInChI=1S/C38H38F2N6O5S/c1-24-19-27(21-46(20-24)37(47)50-22-26-7-4-3-5-8-26)43-36-42-18-14-32(44-36)30-9-6-17-41-35(30)51-34-25(2)10-11-28-29(34)12-13-31(39)33(28)45-52(48,49)23-38(40)15-16-38/h3-14,17-18,24,27,45H,15-16,19-23H2,1-2H3,(H,42,43,44)/t24-,27+/m1/s1
InChIKeyDTAUVQYCKXUYEQ-SQHAQQRYSA-N
XLogP7.63
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.82
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate 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

benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate
CID 140912814
benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 140912542
tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135328309
1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride
CID 135327258
3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
CID 135326675
(3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175025391
3-[[4-[2-[5-[(2-cyclohexylacetyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
CID 135327063
tert-butyl 3-[[4-[2-[5-(2,2-difluorobutylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 135327491
3-[[4-[2-[5-[(3,3-difluorocyclobutyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327835
tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135328575
3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-oxo-1,3-oxazolidin-3-yl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327328
3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 135327808

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate (CID 140912577) is benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)CC3(F)CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2C[C@@H](C)CN(C(=O)OCc3ccccc3)C2)n1.
What is the InChIKey of benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate?
The InChIKey is DTAUVQYCKXUYEQ-SQHAQQRYSA-N. The full InChI is InChI=1S/C38H38F2N6O5S/c1-24-19-27(21-46(20-24)37(47)50-22-26-7-4-3-5-8-26)43-36-42-18-14-32(44-36)30-9-6-17-41-35(30)51-34-25(2)10-11-28-29(34)12-13-31(39)33(28)45-52(48,49)23-38(40)15-16-38/h3-14,17-18,24,27,45H,15-16,19-23H2,1-2H3,(H,42,43,44)/t24-,27+/m1/s1.
What are the key properties of benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate?
benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate has a molecular weight of 728.82 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5R)-3-[[4-[2-[6-fluoro-5-[(1-fluorocyclopropyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 140912577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).