[(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate

C33H35ClFN5O4 — CID 176667012

IUPAC[(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate
SMILESC[C@@H]1CN(c2cc(F)c(Cl)c(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4n3)n2)C[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C33H35ClFN5O4/c1-19-17-40(18-20(2)30(19)43-31(41)21-9-7-6-8-10-21)27-14-24(35)28(34)29(39-27)25-12-11-22-15-36-23(13-26(22)38-25)16-37-32(42)44-33(3,4)5/h6-15,19-20,30H,16-18H2,1-5H3,(H,37,42)/t19-,20+,30?
InChIKeyVQXLWCWOKALVOP-NWIIZVJYSA-N
MW620.13 g/mol
LogP6.83
Rot. Bonds6

About [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate

[(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate (PubChem CID 176667012) has the molecular formula C33H35ClFN5O4 and a molecular weight of 620.13 g/mol. Its IUPAC name is [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate
PubChem CID176667012
Molecular FormulaC33H35ClFN5O4
Molecular Weight620.13 g/mol
Exact Mass619.24
IUPAC Name[(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate
SMILESC[C@@H]1CN(c2cc(F)c(Cl)c(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4n3)n2)C[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C33H35ClFN5O4/c1-19-17-40(18-20(2)30(19)43-31(41)21-9-7-6-8-10-21)27-14-24(35)28(34)29(39-27)25-12-11-22-15-36-23(13-26(22)38-25)16-37-32(42)44-33(3,4)5/h6-15,19-20,30H,16-18H2,1-5H3,(H,37,42)/t19-,20+,30?
InChIKeyVQXLWCWOKALVOP-NWIIZVJYSA-N
XLogP6.83
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 66836620
Tert-butyl 4-[[6-[6-chloro-5-[[(2,4-difluorophenyl)-hydroxy-methoxymethyl]amino]-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 145641883
Benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235084
Methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235696
Ethyl 3-[3-fluoro-4-[[2-[1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzoate
CID 156242933
tert-butyl (3S)-4-[6-chloro-7-(2-fluoro-5-methoxycarbonylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732730
Benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 167210912
(4S)-N-[[2-[6-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723686
Tert-butyl 4-[6-chloro-7-(2-fluoro-5-methoxycarbonylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175271251
3-chloro-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-[(1R)-1-hydroxyethyl]benzamide
CID 176226687
3-chloro-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-(1-hydroxyethyl)benzamide
CID 176226811
[(3R,5S)-1-[4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate
CID 176227058

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate?
The IUPAC name of [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate (CID 176667012) is [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate.
What is the SMILES notation for [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate?
The canonical SMILES for [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate is C[C@@H]1CN(c2cc(F)c(Cl)c(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4n3)n2)C[C@H](C)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate?
The InChIKey is VQXLWCWOKALVOP-NWIIZVJYSA-N. The full InChI is InChI=1S/C33H35ClFN5O4/c1-19-17-40(18-20(2)30(19)43-31(41)21-9-7-6-8-10-21)27-14-24(35)28(34)29(39-27)25-12-11-22-15-36-23(13-26(22)38-25)16-37-32(42)44-33(3,4)5/h6-15,19-20,30H,16-18H2,1-5H3,(H,37,42)/t19-,20+,30?.
What are the key properties of [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate?
[(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate has a molecular weight of 620.13 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[5-chloro-4-fluoro-6-[7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,6-naphthyridin-2-yl]-2-pyridinyl]-3,5-dimethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 176667012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).