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

C24H24F3N7O — CID 130303833

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1
InChIInChI=1S/C24H24F3N7O/c1-2-34-20(6-7-30-34)24(35)32-15-5-3-4-14(10-15)31-23-19(27)12-29-22(33-23)17-11-28-21-16(17)8-13(25)9-18(21)26/h6-9,11-12,14-15,28H,2-5,10H2,1H3,(H,32,35)(H,29,31,33)/t14-,15+/m0/s1
InChIKeySYMUQFABLRFNLG-LSDHHAIUSA-N
MW483.50 g/mol
LogP4.41
Rot. Bonds6

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

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 130303833) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 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-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-3-carboxamide
PubChem CID130303833
Molecular FormulaC24H24F3N7O
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1
InChIInChI=1S/C24H24F3N7O/c1-2-34-20(6-7-30-34)24(35)32-15-5-3-4-14(10-15)31-23-19(27)12-29-22(33-23)17-11-28-21-16(17)8-13(25)9-18(21)26/h6-9,11-12,14-15,28H,2-5,10H2,1H3,(H,32,35)(H,29,31,33)/t14-,15+/m0/s1
InChIKeySYMUQFABLRFNLG-LSDHHAIUSA-N
XLogP4.41
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-ethylpyrazole-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-ethylpyrazole-3-carboxamide (CID 130303833) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-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-ethylpyrazole-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-ethylpyrazole-3-carboxamide is CCn1nccc1C(=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-ethylpyrazole-3-carboxamide?
The InChIKey is SYMUQFABLRFNLG-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-2-34-20(6-7-30-34)24(35)32-15-5-3-4-14(10-15)31-23-19(27)12-29-22(33-23)17-11-28-21-16(17)8-13(25)9-18(21)26/h6-9,11-12,14-15,28H,2-5,10H2,1H3,(H,32,35)(H,29,31,33)/t14-,15+/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-ethylpyrazole-3-carboxamide?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 483.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 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-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 130303833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).