2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide

C28H30F4N6O3 — CID 156650747

IUPAC2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide
SMILESCc1cnc(NC(=O)C[C@H]2CCC[C@@H](NC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c(C(C)(O)C(F)(F)F)c2c1
InChIInChI=1S/C28H30F4N6O3/c1-15-14-34-22(36-24(40)10-16-5-4-6-18(9-16)35-23(39)7-8-33)13-19(15)17-11-20-25(21(29)12-17)37-38(3)26(20)27(2,41)28(30,31)32/h11-14,16,18,41H,4-7,9-10H2,1-3H3,(H,35,39)(H,34,36,40)/t16-,18+,27?/m0/s1
InChIKeyZRJBYBDBRLLOMC-XSIATHLXSA-N
MW574.58 g/mol
LogP4.77
Rot. Bonds7

About 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide

2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide (PubChem CID 156650747) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide
PubChem CID156650747
Molecular FormulaC28H30F4N6O3
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC Name2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide
SMILESCc1cnc(NC(=O)C[C@H]2CCC[C@@H](NC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c(C(C)(O)C(F)(F)F)c2c1
InChIInChI=1S/C28H30F4N6O3/c1-15-14-34-22(36-24(40)10-16-5-4-6-18(9-16)35-23(39)7-8-33)13-19(15)17-11-20-25(21(29)12-17)37-38(3)26(20)27(2,41)28(30,31)32/h11-14,16,18,41H,4-7,9-10H2,1-3H3,(H,35,39)(H,34,36,40)/t16-,18+,27?/m0/s1
InChIKeyZRJBYBDBRLLOMC-XSIATHLXSA-N
XLogP4.77
TPSA132.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide with MolForge

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Related Compounds

US11673893, Example 76-1
CID 156136481
US11673893, Example 53
CID 156136487
US11673893, Example 74
CID 156136570
US11673893, Example 62
CID 156146434
US11673893, Example 86
CID 156146439
US9862707, Example 42
CID 118408683
US11673893, Example 56
CID 156136534
US11673893, Example 75
CID 156136562
US11673893, Example 76-2
CID 156136569
US11673893, Example 68
CID 156136593
US11673893, Example 66
CID 156136603
US11673893, Example 77
CID 156146367

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide?
The IUPAC name of 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide (CID 156650747) is 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide is Cc1cnc(NC(=O)C[C@H]2CCC[C@@H](NC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c(C(C)(O)C(F)(F)F)c2c1.
What is the InChIKey of 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide?
The InChIKey is ZRJBYBDBRLLOMC-XSIATHLXSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-15-14-34-22(36-24(40)10-16-5-4-6-18(9-16)35-23(39)7-8-33)13-19(15)17-11-20-25(21(29)12-17)37-38(3)26(20)27(2,41)28(30,31)32/h11-14,16,18,41H,4-7,9-10H2,1-3H3,(H,35,39)(H,34,36,40)/t16-,18+,27?/m0/s1.
What are the key properties of 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide?
2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide has a molecular weight of 574.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1R,3S)-3-[2-[[4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-5-methyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]acetamide is sourced from PubChem (CID 156650747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).