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

C23H23F3N8O — CID 130303863

IUPAC5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)c1N
InChIInChI=1S/C23H23F3N8O/c1-34-20(27)16(9-30-34)23(35)32-13-4-2-3-12(7-13)31-22-18(26)10-29-21(33-22)15-8-28-19-14(15)5-11(24)6-17(19)25/h5-6,8-10,12-13,28H,2-4,7,27H2,1H3,(H,32,35)(H,29,31,33)/t12-,13+/m0/s1
InChIKeyZGNQITPQPBTLNF-QWHCGFSZSA-N
MW484.49 g/mol
LogP3.51
Rot. Bonds5

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

5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (PubChem CID 130303863) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
PubChem CID130303863
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)c1N
InChIInChI=1S/C23H23F3N8O/c1-34-20(27)16(9-30-34)23(35)32-13-4-2-3-12(7-13)31-22-18(26)10-29-21(33-22)15-8-28-19-14(15)5-11(24)6-17(19)25/h5-6,8-10,12-13,28H,2-4,7,27H2,1H3,(H,32,35)(H,29,31,33)/t12-,13+/m0/s1
InChIKeyZGNQITPQPBTLNF-QWHCGFSZSA-N
XLogP3.51
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (CID 130303863) is 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)c1N.
What is the InChIKey of 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is ZGNQITPQPBTLNF-QWHCGFSZSA-N. The full InChI is InChI=1S/C23H23F3N8O/c1-34-20(27)16(9-30-34)23(35)32-13-4-2-3-12(7-13)31-22-18(26)10-29-21(33-22)15-8-28-19-14(15)5-11(24)6-17(19)25/h5-6,8-10,12-13,28H,2-4,7,27H2,1H3,(H,32,35)(H,29,31,33)/t12-,13+/m0/s1.
What are the key properties of 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?
5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 484.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 130303863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).