1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H32ClFN4O2 — CID 146235852

IUPAC1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CO)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C32H32ClFN4O2/c1-5-28(40)37-14-15-38(20(4)17-37)32-24-16-25(33)30(23-12-8-9-13-26(23)34)36-31(24)29(27(18-39)35-32)22-11-7-6-10-21(22)19(2)3/h5-13,16,19-20,39H,1,14-15,17-18H2,2-4H3/t20-/m0/s1
InChIKeyDXVPFMSGGXSCST-FQEVSTJZSA-N
MW559.09 g/mol
LogP6.60
Rot. Bonds6

About 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146235852) has the molecular formula C32H32ClFN4O2 and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146235852
Molecular FormulaC32H32ClFN4O2
Molecular Weight559.09 g/mol
Exact Mass558.22
IUPAC Name1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CO)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C32H32ClFN4O2/c1-5-28(40)37-14-15-38(20(4)17-37)32-24-16-25(33)30(23-12-8-9-13-26(23)34)36-31(24)29(27(18-39)35-32)22-11-7-6-10-21(22)19(2)3/h5-13,16,19-20,39H,1,14-15,17-18H2,2-4H3/t20-/m0/s1
InChIKeyDXVPFMSGGXSCST-FQEVSTJZSA-N
XLogP6.60
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.09
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146235852) is 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CO)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is DXVPFMSGGXSCST-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32ClFN4O2/c1-5-28(40)37-14-15-38(20(4)17-37)32-24-16-25(33)30(23-12-8-9-13-26(23)34)36-31(24)29(27(18-39)35-32)22-11-7-6-10-21(22)19(2)3/h5-13,16,19-20,39H,1,14-15,17-18H2,2-4H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 559.09 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).