7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one

C29H37F2N5O — CID 156734334

IUPAC7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one
SMILESCC(C)n1c(=O)ccc2cnc(N[C@@H](C)c3ccc(C4(N5CCNCC5)CCC(F)(F)CC4)cc3)cc21
InChIInChI=1S/C29H37F2N5O/c1-20(2)36-25-18-26(33-19-23(25)6-9-27(36)37)34-21(3)22-4-7-24(8-5-22)28(35-16-14-32-15-17-35)10-12-29(30,31)13-11-28/h4-9,18-21,32H,10-17H2,1-3H3,(H,33,34)/t21-/m0/s1
InChIKeyBJNGJBXLBPOXEA-NRFANRHFSA-N
MW509.65 g/mol
LogP5.46
Rot. Bonds6

About 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one

7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one (PubChem CID 156734334) has the molecular formula C29H37F2N5O and a molecular weight of 509.65 g/mol. Its IUPAC name is 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one
PubChem CID156734334
Molecular FormulaC29H37F2N5O
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one
SMILESCC(C)n1c(=O)ccc2cnc(N[C@@H](C)c3ccc(C4(N5CCNCC5)CCC(F)(F)CC4)cc3)cc21
InChIInChI=1S/C29H37F2N5O/c1-20(2)36-25-18-26(33-19-23(25)6-9-27(36)37)34-21(3)22-4-7-24(8-5-22)28(35-16-14-32-15-17-35)10-12-29(30,31)13-11-28/h4-9,18-21,32H,10-17H2,1-3H3,(H,33,34)/t21-/m0/s1
InChIKeyBJNGJBXLBPOXEA-NRFANRHFSA-N
XLogP5.46
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-cyclopentyl-5-methyl-2-[[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 156734428
1-propan-2-yl-7-(4-pyrrolidin-1-ylanilino)-1,6-naphthyridin-2-one
CID 22124675
8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166568605
7-[4-(4-hydroxypiperidin-1-yl)anilino]-1-propan-2-yl-1,6-naphthyridin-2-one
CID 22124851
8-cyclopentyl-5-methyl-N-[(1S)-1-[4-(4-piperazin-1-yloxan-4-yl)phenyl]ethyl]-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 175778098
6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperazin-1-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 70672027
1-[4-(4-fluorophenyl)oxan-4-yl]piperazine
CID 82303771
1,7-di(propan-2-yl)quinoxalin-2-one
CID 121384084
8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 151572744
ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
CID 151385279
7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
CID 166121047
N-[1-(3,5-difluorophenyl)ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
CID 23147687

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one?
The IUPAC name of 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one (CID 156734334) is 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one?
The canonical SMILES for 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one is CC(C)n1c(=O)ccc2cnc(N[C@@H](C)c3ccc(C4(N5CCNCC5)CCC(F)(F)CC4)cc3)cc21.
What is the InChIKey of 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one?
The InChIKey is BJNGJBXLBPOXEA-NRFANRHFSA-N. The full InChI is InChI=1S/C29H37F2N5O/c1-20(2)36-25-18-26(33-19-23(25)6-9-27(36)37)34-21(3)22-4-7-24(8-5-22)28(35-16-14-32-15-17-35)10-12-29(30,31)13-11-28/h4-9,18-21,32H,10-17H2,1-3H3,(H,33,34)/t21-/m0/s1.
What are the key properties of 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one?
7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one has a molecular weight of 509.65 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S)-1-[4-(4,4-difluoro-1-piperazin-1-ylcyclohexyl)phenyl]ethyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one is sourced from PubChem (CID 156734334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).