1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide

C29H28FN7O5S — CID 71008550

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(S(C)(=O)=O)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C29H28FN7O5S/c1-29(2,3)17-10-16-12-33-37(28(40)25(16)21(30)11-17)23-7-5-6-22(20(23)15-38)36-14-19(26(31)39)27(35-36)34-24-9-8-18(13-32-24)43(4,41)42/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)
InChIKeyUDDDEOWNJSYPBT-UHFFFAOYSA-N
MW605.65 g/mol
LogP3.14
Rot. Bonds7

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 71008550) has the molecular formula C29H28FN7O5S and a molecular weight of 605.65 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID71008550
Molecular FormulaC29H28FN7O5S
Molecular Weight605.65 g/mol
Exact Mass605.19
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(S(C)(=O)=O)cn5)n4)c3CO)ncc2c1
InChIInChI=1S/C29H28FN7O5S/c1-29(2,3)17-10-16-12-33-37(28(40)25(16)21(30)11-17)23-7-5-6-22(20(23)15-38)36-14-19(26(31)39)27(35-36)34-24-9-8-18(13-32-24)43(4,41)42/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)
InChIKeyUDDDEOWNJSYPBT-UHFFFAOYSA-N
XLogP3.14
TPSA175.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide (CID 71008550) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(S(C)(=O)=O)cn5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is UDDDEOWNJSYPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O5S/c1-29(2,3)17-10-16-12-33-37(28(40)25(16)21(30)11-17)23-7-5-6-22(20(23)15-38)36-14-19(26(31)39)27(35-36)34-24-9-8-18(13-32-24)43(4,41)42/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 605.65 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 71008550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).