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

C29H28FN7O3 — CID 71008510

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCc1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)nc1
InChIInChI=1S/C29H28FN7O3/c1-16-8-9-24(32-12-16)34-27-19(26(31)39)14-36(35-27)22-6-5-7-23(20(22)15-38)37-28(40)25-17(13-33-37)10-18(11-21(25)30)29(2,3)4/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)
InChIKeySHABIGCGANPNDY-UHFFFAOYSA-N
MW541.59 g/mol
LogP4.05
Rot. Bonds6

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 71008510) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-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-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID71008510
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCc1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)nc1
InChIInChI=1S/C29H28FN7O3/c1-16-8-9-24(32-12-16)34-27-19(26(31)39)14-36(35-27)22-6-5-7-23(20(22)15-38)37-28(40)25-17(13-33-37)10-18(11-21(25)30)29(2,3)4/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)
InChIKeySHABIGCGANPNDY-UHFFFAOYSA-N
XLogP4.05
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-methyl-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-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide (CID 71008510) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-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-methyl-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-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide is Cc1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)nc1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is SHABIGCGANPNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-16-8-9-24(32-12-16)34-27-19(26(31)39)14-36(35-27)22-6-5-7-23(20(22)15-38)37-28(40)25-17(13-33-37)10-18(11-21(25)30)29(2,3)4/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-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 71008510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).