3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide

C29H33ClFN5O2 — CID 146235516

IUPAC3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(C)c(C(=O)N(CCC)CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H33ClFN5O2/c1-5-12-36(13-6-2)29(38)25-19(4)32-28(35-16-14-34(15-17-35)24(37)7-3)21-18-22(30)26(33-27(21)25)20-10-8-9-11-23(20)31/h7-11,18H,3,5-6,12-17H2,1-2,4H3
InChIKeyFJFMZDCTJMUBSB-UHFFFAOYSA-N
MW538.07 g/mol
LogP5.49
Rot. Bonds8

About 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide

3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide (PubChem CID 146235516) has the molecular formula C29H33ClFN5O2 and a molecular weight of 538.07 g/mol. Its IUPAC name is 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide.

Molecular Properties

Compound Name3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide
PubChem CID146235516
Molecular FormulaC29H33ClFN5O2
Molecular Weight538.07 g/mol
Exact Mass537.23
IUPAC Name3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(C)c(C(=O)N(CCC)CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H33ClFN5O2/c1-5-12-36(13-6-2)29(38)25-19(4)32-28(35-16-14-34(15-17-35)24(37)7-3)21-18-22(30)26(33-27(21)25)20-10-8-9-11-23(20)31/h7-11,18H,3,5-6,12-17H2,1-2,4H3
InChIKeyFJFMZDCTJMUBSB-UHFFFAOYSA-N
XLogP5.49
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-N,3-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 11774199
[4-(3-Chlorophenyl)-1-piperazinyl]-[1-[4-(2-pyridinyl)-1-piperazinyl]-4-isoquinolinyl]methanone
CID 16187935
N-(2-chloro-4-fluorophenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3(4H)-yl)acetamide
CID 16029294
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]quinazolin-4-one
CID 44296117
N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 3241819
N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 3243207
1-(4-(3-Chloro-2-(2-fluorophenyl)-8-(2-isopropylphenyl)-7-(morpholinomethyl)-1,6-naphthyridin-5-yl)piperazin-1-yl)prop-2-en-1-one
CID 153292415
2-Chloro-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]quinoline
CID 27255683
3-(4-Chlorophenethyl)pyrimido[4,5-b]quinolin-4(3H)-one
CID 53382849
N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 126476822
(4-Chlorophenyl)-(4-phenanthridin-6-ylpiperazin-1-yl)methanone
CID 129906576
[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
CID 134794107

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide?
The IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide (CID 146235516) is 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide.
What is the SMILES notation for 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide?
The canonical SMILES for 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide is C=CC(=O)N1CCN(c2nc(C)c(C(=O)N(CCC)CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide?
The InChIKey is FJFMZDCTJMUBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O2/c1-5-12-36(13-6-2)29(38)25-19(4)32-28(35-16-14-34(15-17-35)24(37)7-3)21-18-22(30)26(33-27(21)25)20-10-8-9-11-23(20)31/h7-11,18H,3,5-6,12-17H2,1-2,4H3.
What are the key properties of 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide?
3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-N,N-dipropyl-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 146235516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).