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

C23H24F2N8O — CID 118882825

IUPAC5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(F)cc2c(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn[nH]c5N)C4)n3)c[nH]c12
InChIInChI=1S/C23H24F2N8O/c1-11-5-12(24)6-15-16(8-27-19(11)15)21-28-10-18(25)22(32-21)30-13-3-2-4-14(7-13)31-23(34)17-9-29-33-20(17)26/h5-6,8-10,13-14,27H,2-4,7H2,1H3,(H,31,34)(H3,26,29,33)(H,28,30,32)/t13-,14+/m0/s1
InChIKeyIUWNNTCTDCIJQU-UONOGXRCSA-N
MW466.50 g/mol
LogP3.67
Rot. Bonds5

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

5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide (PubChem CID 118882825) has the molecular formula C23H24F2N8O and a molecular weight of 466.50 g/mol. Its IUPAC name is 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide
PubChem CID118882825
Molecular FormulaC23H24F2N8O
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(F)cc2c(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn[nH]c5N)C4)n3)c[nH]c12
InChIInChI=1S/C23H24F2N8O/c1-11-5-12(24)6-15-16(8-27-19(11)15)21-28-10-18(25)22(32-21)30-13-3-2-4-14(7-13)31-23(34)17-9-29-33-20(17)26/h5-6,8-10,13-14,27H,2-4,7H2,1H3,(H,31,34)(H3,26,29,33)(H,28,30,32)/t13-,14+/m0/s1
InChIKeyIUWNNTCTDCIJQU-UONOGXRCSA-N
XLogP3.67
TPSA137.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide (CID 118882825) is 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide is Cc1cc(F)cc2c(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn[nH]c5N)C4)n3)c[nH]c12.
What is the InChIKey of 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide?
The InChIKey is IUWNNTCTDCIJQU-UONOGXRCSA-N. The full InChI is InChI=1S/C23H24F2N8O/c1-11-5-12(24)6-15-16(8-27-19(11)15)21-28-10-18(25)22(32-21)30-13-3-2-4-14(7-13)31-23(34)17-9-29-33-20(17)26/h5-6,8-10,13-14,27H,2-4,7H2,1H3,(H,31,34)(H3,26,29,33)(H,28,30,32)/t13-,14+/m0/s1.
What are the key properties of 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide?
5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 118882825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).