N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C28H31FN6O3 — CID 135979548

IUPACN-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCc1cc(=O)[nH]c(CCNC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)C(C)(C)C)n1
InChIInChI=1S/C28H31FN6O3/c1-17-15-23(36)32-22(31-17)13-14-30-27(38)25(28(2,3)4)33-26(37)24-20-7-5-6-8-21(20)35(34-24)16-18-9-11-19(29)12-10-18/h5-12,15,25H,13-14,16H2,1-4H3,(H,30,38)(H,33,37)(H,31,32,36)/t25-/m1/s1
InChIKeyXAXOOQDQEXPDSF-RUZDIDTESA-N
MW518.59 g/mol
LogP3.12
Rot. Bonds8

About N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 135979548) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID135979548
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC NameN-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCc1cc(=O)[nH]c(CCNC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)C(C)(C)C)n1
InChIInChI=1S/C28H31FN6O3/c1-17-15-23(36)32-22(31-17)13-14-30-27(38)25(28(2,3)4)33-26(37)24-20-7-5-6-8-21(20)35(34-24)16-18-9-11-19(29)12-10-18/h5-12,15,25H,13-14,16H2,1-4H3,(H,30,38)(H,33,37)(H,31,32,36)/t25-/m1/s1
InChIKeyXAXOOQDQEXPDSF-RUZDIDTESA-N
XLogP3.12
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 135979548) is N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is Cc1cc(=O)[nH]c(CCNC(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3ccccc23)C(C)(C)C)n1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is XAXOOQDQEXPDSF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-17-15-23(36)32-22(31-17)13-14-30-27(38)25(28(2,3)4)33-26(37)24-20-7-5-6-8-21(20)35(34-24)16-18-9-11-19(29)12-10-18/h5-12,15,25H,13-14,16H2,1-4H3,(H,30,38)(H,33,37)(H,31,32,36)/t25-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 135979548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).