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-propan-2-ylindazole-4-carboxamide

C44H42FN9O4 — CID 164612647

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-propan-2-ylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C44H42FN9O4/c1-25(2)54-39-21-30(20-33(36(39)24-48-54)41(55)47-23-35-26(3)17-27(4)49-42(35)56)29-10-12-40(46-22-29)52-13-15-53(16-14-52)44(58)34-18-28(9-11-37(34)45)19-38-31-7-5-6-8-32(31)43(57)51-50-38/h5-12,17-18,20-22,24-25H,13-16,19,23H2,1-4H3,(H,47,55)(H,49,56)(H,51,57)
InChIKeyGWOYUDNNGXVDEN-UHFFFAOYSA-N
MW779.88 g/mol
LogP5.84
Rot. Bonds9

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-propan-2-ylindazole-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-propan-2-ylindazole-4-carboxamide (PubChem CID 164612647) has the molecular formula C44H42FN9O4 and a molecular weight of 779.88 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-propan-2-ylindazole-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-propan-2-ylindazole-4-carboxamide
PubChem CID164612647
Molecular FormulaC44H42FN9O4
Molecular Weight779.88 g/mol
Exact Mass779.33
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-propan-2-ylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C44H42FN9O4/c1-25(2)54-39-21-30(20-33(36(39)24-48-54)41(55)47-23-35-26(3)17-27(4)49-42(35)56)29-10-12-40(46-22-29)52-13-15-53(16-14-52)44(58)34-18-28(9-11-37(34)45)19-38-31-7-5-6-8-32(31)43(57)51-50-38/h5-12,17-18,20-22,24-25H,13-16,19,23H2,1-4H3,(H,47,55)(H,49,56)(H,51,57)
InChIKeyGWOYUDNNGXVDEN-UHFFFAOYSA-N
XLogP5.84
TPSA161.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.88
LogP ≤ 55.84
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-propan-2-ylindazole-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-propan-2-ylindazole-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-propan-2-ylindazole-4-carboxamide (CID 164612647) 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-propan-2-ylindazole-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-propan-2-ylindazole-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-propan-2-ylindazole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C(C)C)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-propan-2-ylindazole-4-carboxamide?
The InChIKey is GWOYUDNNGXVDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42FN9O4/c1-25(2)54-39-21-30(20-33(36(39)24-48-54)41(55)47-23-35-26(3)17-27(4)49-42(35)56)29-10-12-40(46-22-29)52-13-15-53(16-14-52)44(58)34-18-28(9-11-37(34)45)19-38-31-7-5-6-8-32(31)43(57)51-50-38/h5-12,17-18,20-22,24-25H,13-16,19,23H2,1-4H3,(H,47,55)(H,49,56)(H,51,57).
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-propan-2-ylindazole-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-propan-2-ylindazole-4-carboxamide has a molecular weight of 779.88 g/mol, XLogP of 5.84, 9 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-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 164612647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).