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

C32H34FN9O3 — CID 121254670

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESCN1CCN(c2ccc(-c3nn(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cc3C(N)=O)cn2)CC1
InChIInChI=1S/C32H34FN9O3/c1-32(2,3)21-13-20-16-37-42(31(45)27(20)24(33)14-21)30-23(18-43)25(7-8-35-30)41-17-22(29(34)44)28(38-41)19-5-6-26(36-15-19)40-11-9-39(4)10-12-40/h5-8,13-17,43H,9-12,18H2,1-4H3,(H2,34,44)
InChIKeyFVIMKHCCINACBW-UHFFFAOYSA-N
MW611.68 g/mol
LogP2.81
Rot. Bonds6

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

1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide (PubChem CID 121254670) has the molecular formula C32H34FN9O3 and a molecular weight of 611.68 g/mol. Its IUPAC name is 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
PubChem CID121254670
Molecular FormulaC32H34FN9O3
Molecular Weight611.68 g/mol
Exact Mass611.28
IUPAC Name1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESCN1CCN(c2ccc(-c3nn(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cc3C(N)=O)cn2)CC1
InChIInChI=1S/C32H34FN9O3/c1-32(2,3)21-13-20-16-37-42(31(45)27(20)24(33)14-21)30-23(18-43)25(7-8-35-30)41-17-22(29(34)44)28(38-41)19-5-6-26(36-15-19)40-11-9-39(4)10-12-40/h5-8,13-17,43H,9-12,18H2,1-4H3,(H2,34,44)
InChIKeyFVIMKHCCINACBW-UHFFFAOYSA-N
XLogP2.81
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide (CID 121254670) is 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide is CN1CCN(c2ccc(-c3nn(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cc3C(N)=O)cn2)CC1.
What is the InChIKey of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is FVIMKHCCINACBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9O3/c1-32(2,3)21-13-20-16-37-42(31(45)27(20)24(33)14-21)30-23(18-43)25(7-8-35-30)41-17-22(29(34)44)28(38-41)19-5-6-26(36-15-19)40-11-9-39(4)10-12-40/h5-8,13-17,43H,9-12,18H2,1-4H3,(H2,34,44).
What are the key properties of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 611.68 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121254670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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