cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide

C28H29F4N5O3 — CID 158252700

IUPACcis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cnc(NC(=O)[C@H]2CCC[C@@H](CC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c([C@](C)(O)C(F)(F)F)c2c1
InChIInChI=1S/C28H29F4N5O3/c1-15-14-34-23(35-26(39)17-6-4-5-16(9-17)10-19(38)7-8-33)13-20(15)18-11-21-24(22(29)12-18)36-37(3)25(21)27(2,40)28(30,31)32/h11-14,16-17,40H,4-7,9-10H2,1-3H3,(H,34,35,39)/t16-,17+,27+/m1/s1
InChIKeyGGXIBMIZKJYGMD-HGRMPGJJSA-N
MW559.56 g/mol
LogP5.47
Rot. Bonds7

About cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 158252700) has the molecular formula C28H29F4N5O3 and a molecular weight of 559.56 g/mol. Its IUPAC name is cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID158252700
Molecular FormulaC28H29F4N5O3
Molecular Weight559.56 g/mol
Exact Mass559.22
IUPAC Namecis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cnc(NC(=O)[C@H]2CCC[C@@H](CC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c([C@](C)(O)C(F)(F)F)c2c1
InChIInChI=1S/C28H29F4N5O3/c1-15-14-34-23(35-26(39)17-6-4-5-16(9-17)10-19(38)7-8-33)13-20(15)18-11-21-24(22(29)12-18)36-37(3)25(21)27(2,40)28(30,31)32/h11-14,16-17,40H,4-7,9-10H2,1-3H3,(H,34,35,39)/t16-,17+,27+/m1/s1
InChIKeyGGXIBMIZKJYGMD-HGRMPGJJSA-N
XLogP5.47
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide 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 86
CID 156146439
US11673893, Example 75
CID 156136562
US11673893, Example 76-2
CID 156136569
US11673893, Example 66
CID 156136603
US11673893, Example 77
CID 156146367
US11673893, Example 78
CID 156146426
US11673893, Example 79
CID 156146451
US20240239794, Example 34
CID 172429696
US20240239794, Example 35
CID 172429697

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide (CID 158252700) is cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide is Cc1cnc(NC(=O)[C@H]2CCC[C@@H](CC(=O)CC#N)C2)cc1-c1cc(F)c2nn(C)c([C@](C)(O)C(F)(F)F)c2c1.
What is the InChIKey of cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is GGXIBMIZKJYGMD-HGRMPGJJSA-N. The full InChI is InChI=1S/C28H29F4N5O3/c1-15-14-34-23(35-26(39)17-6-4-5-16(9-17)10-19(38)7-8-33)13-20(15)18-11-21-24(22(29)12-18)36-37(3)25(21)27(2,40)28(30,31)32/h11-14,16-17,40H,4-7,9-10H2,1-3H3,(H,34,35,39)/t16-,17+,27+/m1/s1.
What are the key properties of cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-[7-fluoro-2-methyl-3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]indazol-5-yl]-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 158252700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).