N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide

C27H23F5N6O4S — CID 165153022

IUPACN-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3cn4c(n3)CCCC4)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C27H23F5N6O4S/c1-35-26(39)17-6-5-16(10-14(17)11-33-35)37(13-15-12-36-8-3-2-4-19(36)34-15)27(40)18-7-9-38(18)43(41,42)25-23(31)21(29)20(28)22(30)24(25)32/h5-6,10-12,18H,2-4,7-9,13H2,1H3
InChIKeyXLCHCDSPTHGZFO-UHFFFAOYSA-N
MW622.58 g/mol
LogP3.16
Rot. Bonds6

About N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide

N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide (PubChem CID 165153022) has the molecular formula C27H23F5N6O4S and a molecular weight of 622.58 g/mol. Its IUPAC name is N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide
PubChem CID165153022
Molecular FormulaC27H23F5N6O4S
Molecular Weight622.58 g/mol
Exact Mass622.14
IUPAC NameN-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3cn4c(n3)CCCC4)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C27H23F5N6O4S/c1-35-26(39)17-6-5-16(10-14(17)11-33-35)37(13-15-12-36-8-3-2-4-19(36)34-15)27(40)18-7-9-38(18)43(41,42)25-23(31)21(29)20(28)22(30)24(25)32/h5-6,10-12,18H,2-4,7-9,13H2,1H3
InChIKeyXLCHCDSPTHGZFO-UHFFFAOYSA-N
XLogP3.16
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.58
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide?
The IUPAC name of N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide (CID 165153022) is N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide.
What is the SMILES notation for N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide?
The canonical SMILES for N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide is Cn1ncc2cc(N(Cc3cn4c(n3)CCCC4)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O.
What is the InChIKey of N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide?
The InChIKey is XLCHCDSPTHGZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N6O4S/c1-35-26(39)17-6-5-16(10-14(17)11-33-35)37(13-15-12-36-8-3-2-4-19(36)34-15)27(40)18-7-9-38(18)43(41,42)25-23(31)21(29)20(28)22(30)24(25)32/h5-6,10-12,18H,2-4,7-9,13H2,1H3.
What are the key properties of N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide?
N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide has a molecular weight of 622.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)azetidine-2-carboxamide is sourced from PubChem (CID 165153022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).