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

C29H28FN7O3 — CID 121263700

IUPAC3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(-n4cc(C(N)=O)c(-c5ccc(CN)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C29H28FN7O3/c1-29(2,3)19-10-18-13-34-37(28(40)24(18)22(30)11-19)27-21(15-38)23(8-9-33-27)36-14-20(26(32)39)25(35-36)17-6-4-16(12-31)5-7-17/h4-11,13-14,38H,12,15,31H2,1-3H3,(H2,32,39)
InChIKeyVGFSJBPWYFBCHZ-UHFFFAOYSA-N
MW541.59 g/mol
LogP3.12
Rot. Bonds6

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

3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide (PubChem CID 121263700) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide
PubChem CID121263700
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC Name3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(-n4cc(C(N)=O)c(-c5ccc(CN)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C29H28FN7O3/c1-29(2,3)19-10-18-13-34-37(28(40)24(18)22(30)11-19)27-21(15-38)23(8-9-33-27)36-14-20(26(32)39)25(35-36)17-6-4-16(12-31)5-7-17/h4-11,13-14,38H,12,15,31H2,1-3H3,(H2,32,39)
InChIKeyVGFSJBPWYFBCHZ-UHFFFAOYSA-N
XLogP3.12
TPSA154.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide (CID 121263700) is 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(-n4cc(C(N)=O)c(-c5ccc(CN)cc5)n4)c3CO)ncc2c1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is VGFSJBPWYFBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-29(2,3)19-10-18-13-34-37(28(40)24(18)22(30)11-19)27-21(15-38)23(8-9-33-27)36-14-20(26(32)39)25(35-36)17-6-4-16(12-31)5-7-17/h4-11,13-14,38H,12,15,31H2,1-3H3,(H2,32,39).
What are the key properties of 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide?
3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121263700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).