7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine

C26H25ClF2N4O — CID 159978557

IUPAC7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESCCCCc1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1
InChIInChI=1S/C26H25ClF2N4O/c1-2-3-6-16-11-24-23(30-14-16)9-8-22(31-24)18-15-33(25-7-4-5-10-34-25)32-26(18)17-12-19(27)21(29)13-20(17)28/h8-9,11-15,25H,2-7,10H2,1H3
InChIKeyMNAFZYMYTIMYBC-UHFFFAOYSA-N
MW482.96 g/mol
LogP7.13
Rot. Bonds6

About 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine

7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 159978557) has the molecular formula C26H25ClF2N4O and a molecular weight of 482.96 g/mol. Its IUPAC name is 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
PubChem CID159978557
Molecular FormulaC26H25ClF2N4O
Molecular Weight482.96 g/mol
Exact Mass482.17
IUPAC Name7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESCCCCc1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1
InChIInChI=1S/C26H25ClF2N4O/c1-2-3-6-16-11-24-23(30-14-16)9-8-22(31-24)18-15-33(25-7-4-5-10-34-25)32-26(18)17-12-19(27)21(29)13-20(17)28/h8-9,11-15,25H,2-7,10H2,1H3
InChIKeyMNAFZYMYTIMYBC-UHFFFAOYSA-N
XLogP7.13
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-Chloro-2-Fluorophenyl)pyridin-4-Yl]-2-[(Piperidin-4-Yl)methyl]-2h-Pyrazolo[4,3-B]pyridin-7-Amine
CID 54671256
2-[7-[[2-(5-Chloro-2-fluorophenyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]acetamide
CID 54670129
2-[7-[[2-(5-Chloro-2-fluorophenyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetamide
CID 54670130
TREM2 agonist-2
CID 165412595
6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
CID 162672058
N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,3-b]pyridin-7-amine
CID 54671255
US9725449, Example 4
CID 122686497
US9725449, Example 37
CID 122686504
US9725449, Example 5
CID 122686585
US9725449, Example 280
CID 122694907
US9725449, Example 314
CID 122694935
US9725449, Example 315
CID 138403663

Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The IUPAC name of 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (CID 159978557) is 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is CCCCc1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1.
What is the InChIKey of 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The InChIKey is MNAFZYMYTIMYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O/c1-2-3-6-16-11-24-23(30-14-16)9-8-22(31-24)18-15-33(25-7-4-5-10-34-25)32-26(18)17-12-19(27)21(29)13-20(17)28/h8-9,11-15,25H,2-7,10H2,1H3.
What are the key properties of 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 482.96 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 159978557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).