N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C26H31F6N5O3 — CID 166470668

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1cc(C)c(C(C)C(=O)NCC(F)(F)F)cc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C26H31F6N5O3/c1-4-37-20(7-10-34-37)23(39)36-21(16-5-8-25(28,29)9-6-16)24(40)35-19-11-14(2)17(12-18(19)27)15(3)22(38)33-13-26(30,31)32/h7,10-12,15-16,21H,4-6,8-9,13H2,1-3H3,(H,33,38)(H,35,40)(H,36,39)/t15?,21-/m0/s1
InChIKeyCFAVYSZMOWPXPK-FXMQYSIJSA-N
MW575.55 g/mol
LogP4.70
Rot. Bonds9

About N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 166470668) has the molecular formula C26H31F6N5O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID166470668
Molecular FormulaC26H31F6N5O3
Molecular Weight575.55 g/mol
Exact Mass575.23
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1cc(C)c(C(C)C(=O)NCC(F)(F)F)cc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C26H31F6N5O3/c1-4-37-20(7-10-34-37)23(39)36-21(16-5-8-25(28,29)9-6-16)24(40)35-19-11-14(2)17(12-18(19)27)15(3)22(38)33-13-26(30,31)32/h7,10-12,15-16,21H,4-6,8-9,13H2,1-3H3,(H,33,38)(H,35,40)(H,36,39)/t15?,21-/m0/s1
InChIKeyCFAVYSZMOWPXPK-FXMQYSIJSA-N
XLogP4.70
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 166470668) is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1cc(C)c(C(C)C(=O)NCC(F)(F)F)cc1F)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is CFAVYSZMOWPXPK-FXMQYSIJSA-N. The full InChI is InChI=1S/C26H31F6N5O3/c1-4-37-20(7-10-34-37)23(39)36-21(16-5-8-25(28,29)9-6-16)24(40)35-19-11-14(2)17(12-18(19)27)15(3)22(38)33-13-26(30,31)32/h7,10-12,15-16,21H,4-6,8-9,13H2,1-3H3,(H,33,38)(H,35,40)(H,36,39)/t15?,21-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 575.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 166470668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).