2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine

C28H20ClF2N9 — CID 146661995

IUPAC2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine
SMILESFc1cc(F)c(-c2[nH]ncc2-c2ccc3ncc(-c4cn(Cc5cnc6c(c5)CNCC6)nn4)cc3n2)cc1Cl
InChIInChI=1S/C28H20ClF2N9/c29-20-7-18(21(30)8-22(20)31)28-19(12-35-38-28)24-1-2-25-26(36-24)6-17(11-34-25)27-14-40(39-37-27)13-15-5-16-10-32-4-3-23(16)33-9-15/h1-2,5-9,11-12,14,32H,3-4,10,13H2,(H,35,38)
InChIKeyBALZETPGNYVRIT-UHFFFAOYSA-N
MW555.98 g/mol
LogP4.97
Rot. Bonds5

About 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine

2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine (PubChem CID 146661995) has the molecular formula C28H20ClF2N9 and a molecular weight of 555.98 g/mol. Its IUPAC name is 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine
PubChem CID146661995
Molecular FormulaC28H20ClF2N9
Molecular Weight555.98 g/mol
Exact Mass555.15
IUPAC Name2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine
SMILESFc1cc(F)c(-c2[nH]ncc2-c2ccc3ncc(-c4cn(Cc5cnc6c(c5)CNCC6)nn4)cc3n2)cc1Cl
InChIInChI=1S/C28H20ClF2N9/c29-20-7-18(21(30)8-22(20)31)28-19(12-35-38-28)24-1-2-25-26(36-24)6-17(11-34-25)27-14-40(39-37-27)13-15-5-16-10-32-4-3-23(16)33-9-15/h1-2,5-9,11-12,14,32H,3-4,10,13H2,(H,35,38)
InChIKeyBALZETPGNYVRIT-UHFFFAOYSA-N
XLogP4.97
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.98
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine?
The IUPAC name of 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine (CID 146661995) is 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine is Fc1cc(F)c(-c2[nH]ncc2-c2ccc3ncc(-c4cn(Cc5cnc6c(c5)CNCC6)nn4)cc3n2)cc1Cl.
What is the InChIKey of 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine?
The InChIKey is BALZETPGNYVRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N9/c29-20-7-18(21(30)8-22(20)31)28-19(12-35-38-28)24-1-2-25-26(36-24)6-17(11-34-25)27-14-40(39-37-27)13-15-5-16-10-32-4-3-23(16)33-9-15/h1-2,5-9,11-12,14,32H,3-4,10,13H2,(H,35,38).
What are the key properties of 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine?
2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine has a molecular weight of 555.98 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylmethyl)triazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 146661995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).