N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide

C23H22F3N7O2 — CID 130303867

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
SMILESCn1[nH]c(=O)cc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1
InChIInChI=1S/C23H22F3N7O2/c1-33-18(8-19(34)32-33)23(35)30-13-4-2-3-12(7-13)29-22-17(26)10-28-21(31-22)15-9-27-20-14(15)5-11(24)6-16(20)25/h5-6,8-10,12-13,27H,2-4,7H2,1H3,(H,30,35)(H,32,34)(H,28,29,31)/t12-,13+/m0/s1
InChIKeyFASOJKFVJHNYBQ-QWHCGFSZSA-N
MW485.47 g/mol
LogP3.22
Rot. Bonds5

About N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide (PubChem CID 130303867) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
PubChem CID130303867
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
SMILESCn1[nH]c(=O)cc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1
InChIInChI=1S/C23H22F3N7O2/c1-33-18(8-19(34)32-33)23(35)30-13-4-2-3-12(7-13)29-22-17(26)10-28-21(31-22)15-9-27-20-14(15)5-11(24)6-16(20)25/h5-6,8-10,12-13,27H,2-4,7H2,1H3,(H,30,35)(H,32,34)(H,28,29,31)/t12-,13+/m0/s1
InChIKeyFASOJKFVJHNYBQ-QWHCGFSZSA-N
XLogP3.22
TPSA120.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide (CID 130303867) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide is Cn1[nH]c(=O)cc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide?
The InChIKey is FASOJKFVJHNYBQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c1-33-18(8-19(34)32-33)23(35)30-13-4-2-3-12(7-13)29-22-17(26)10-28-21(31-22)15-9-27-20-14(15)5-11(24)6-16(20)25/h5-6,8-10,12-13,27H,2-4,7H2,1H3,(H,30,35)(H,32,34)(H,28,29,31)/t12-,13+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130303867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).