N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide

C42H38FN9O4 — CID 164615412

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C)c(=O)[nH]1
InChIInChI=1S/C42H38FN9O4/c1-24-16-25(2)47-40(54)33(24)22-45-39(53)31-19-28(20-37-34(31)23-46-50(37)3)27-9-11-38(44-21-27)51-12-14-52(15-13-51)42(56)32-17-26(8-10-35(32)43)18-36-29-6-4-5-7-30(29)41(55)49-48-36/h4-11,16-17,19-21,23H,12-15,18,22H2,1-3H3,(H,45,53)(H,47,54)(H,49,55)
InChIKeyNDJOPCNPGRYYSN-UHFFFAOYSA-N
MW751.82 g/mol
LogP4.80
Rot. Bonds8

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide (PubChem CID 164615412) has the molecular formula C42H38FN9O4 and a molecular weight of 751.82 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide
PubChem CID164615412
Molecular FormulaC42H38FN9O4
Molecular Weight751.82 g/mol
Exact Mass751.30
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C)c(=O)[nH]1
InChIInChI=1S/C42H38FN9O4/c1-24-16-25(2)47-40(54)33(24)22-45-39(53)31-19-28(20-37-34(31)23-46-50(37)3)27-9-11-38(44-21-27)51-12-14-52(15-13-51)42(56)32-17-26(8-10-35(32)43)18-36-29-6-4-5-7-30(29)41(55)49-48-36/h4-11,16-17,19-21,23H,12-15,18,22H2,1-3H3,(H,45,53)(H,47,54)(H,49,55)
InChIKeyNDJOPCNPGRYYSN-UHFFFAOYSA-N
XLogP4.80
TPSA161.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.82
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide (CID 164615412) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide?
The InChIKey is NDJOPCNPGRYYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38FN9O4/c1-24-16-25(2)47-40(54)33(24)22-45-39(53)31-19-28(20-37-34(31)23-46-50(37)3)27-9-11-38(44-21-27)51-12-14-52(15-13-51)42(56)32-17-26(8-10-35(32)43)18-36-29-6-4-5-7-30(29)41(55)49-48-36/h4-11,16-17,19-21,23H,12-15,18,22H2,1-3H3,(H,45,53)(H,47,54)(H,49,55).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide has a molecular weight of 751.82 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide is sourced from PubChem (CID 164615412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).