2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine

C29H27ClFN7 — CID 71038228

IUPAC2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CCN(CCn2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C29H27ClFN7/c1-36-7-9-37(10-8-36)11-12-38-19-22(18-34-38)20-13-21(17-32-16-20)25-15-28(26-14-23(30)4-5-27(26)31)35-29-24(25)3-2-6-33-29/h2-6,13-19H,7-12H2,1H3
InChIKeyWVTOULTXLUGOOT-UHFFFAOYSA-N
MW528.04 g/mol
LogP5.26
Rot. Bonds6

About 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 71038228) has the molecular formula C29H27ClFN7 and a molecular weight of 528.04 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
PubChem CID71038228
Molecular FormulaC29H27ClFN7
Molecular Weight528.04 g/mol
Exact Mass527.20
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CCN(CCn2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C29H27ClFN7/c1-36-7-9-37(10-8-36)11-12-38-19-22(18-34-38)20-13-21(17-32-16-20)25-15-28(26-14-23(30)4-5-27(26)31)35-29-24(25)3-2-6-33-29/h2-6,13-19H,7-12H2,1H3
InChIKeyWVTOULTXLUGOOT-UHFFFAOYSA-N
XLogP5.26
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.04
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (CID 71038228) is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is CN1CCN(CCn2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is WVTOULTXLUGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7/c1-36-7-9-37(10-8-36)11-12-38-19-22(18-34-38)20-13-21(17-32-16-20)25-15-28(26-14-23(30)4-5-27(26)31)35-29-24(25)3-2-6-33-29/h2-6,13-19H,7-12H2,1H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 528.04 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 71038228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).