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

C24H22ClF2N7O — CID 118871820

IUPACN-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(Cl)cc45)ncc3F)C2)cn1
InChIInChI=1S/C24H22ClF2N7O/c1-12-8-29-20(11-28-12)24(35)33-15-4-2-3-14(7-15)32-23-19(27)10-31-22(34-23)17-9-30-21-16(17)5-13(25)6-18(21)26/h5-6,8-11,14-15,30H,2-4,7H2,1H3,(H,33,35)(H,31,32,34)/t14-,15+/m0/s1
InChIKeyBOYYUQMMDAQKRD-LSDHHAIUSA-N
MW497.94 g/mol
LogP4.81
Rot. Bonds5

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

N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide (PubChem CID 118871820) has the molecular formula C24H22ClF2N7O and a molecular weight of 497.94 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide
PubChem CID118871820
Molecular FormulaC24H22ClF2N7O
Molecular Weight497.94 g/mol
Exact Mass497.15
IUPAC NameN-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(Cl)cc45)ncc3F)C2)cn1
InChIInChI=1S/C24H22ClF2N7O/c1-12-8-29-20(11-28-12)24(35)33-15-4-2-3-14(7-15)32-23-19(27)10-31-22(34-23)17-9-30-21-16(17)5-13(25)6-18(21)26/h5-6,8-11,14-15,30H,2-4,7H2,1H3,(H,33,35)(H,31,32,34)/t14-,15+/m0/s1
InChIKeyBOYYUQMMDAQKRD-LSDHHAIUSA-N
XLogP4.81
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide (CID 118871820) is N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(Cl)cc45)ncc3F)C2)cn1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is BOYYUQMMDAQKRD-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H22ClF2N7O/c1-12-8-29-20(11-28-12)24(35)33-15-4-2-3-14(7-15)32-23-19(27)10-31-22(34-23)17-9-30-21-16(17)5-13(25)6-18(21)26/h5-6,8-11,14-15,30H,2-4,7H2,1H3,(H,33,35)(H,31,32,34)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide?
N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 497.94 g/mol, XLogP of 4.81, 5 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-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 118871820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).