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

C26H27ClF4N4O3 — CID 158875455

IUPACcis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
SMILESCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(O)C(F)(F)F)c4c3)c(Cl)cn2)C1
InChIInChI=1S/C26H27ClF4N4O3/c1-13(36)7-14-5-4-6-15(8-14)24(37)33-21-11-17(19(27)12-32-21)16-9-18-22(20(28)10-16)34-35(3)23(18)25(2,38)26(29,30)31/h9-12,14-15,38H,4-8H2,1-3H3,(H,32,33,37)/t14-,15-,25?/m0/s1
InChIKeyCHEHEMMANUMTRP-JNKYVEJYSA-N
MW554.97 g/mol
LogP5.92
Rot. Bonds6

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

cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (PubChem CID 158875455) has the molecular formula C26H27ClF4N4O3 and a molecular weight of 554.97 g/mol. Its IUPAC name is cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
PubChem CID158875455
Molecular FormulaC26H27ClF4N4O3
Molecular Weight554.97 g/mol
Exact Mass554.17
IUPAC Namecis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
SMILESCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(O)C(F)(F)F)c4c3)c(Cl)cn2)C1
InChIInChI=1S/C26H27ClF4N4O3/c1-13(36)7-14-5-4-6-15(8-14)24(37)33-21-11-17(19(27)12-32-21)16-9-18-22(20(28)10-16)34-35(3)23(18)25(2,38)26(29,30)31/h9-12,14-15,38H,4-8H2,1-3H3,(H,32,33,37)/t14-,15-,25?/m0/s1
InChIKeyCHEHEMMANUMTRP-JNKYVEJYSA-N
XLogP5.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.97
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

US11673893, Example 10
CID 156136472
US11673893, Example 76-1
CID 156136481
US11673893, Example 12
CID 156136486
US11673893, Example 53
CID 156136487
US11673893, Example 2
CID 156136523
US11673893, Example 65
CID 156136556
US11673893, Example 9
CID 156136558
US11673893, Example 74
CID 156136570
US11673893, Example 11
CID 156136576
US11673893, Example 86
CID 156146439
US11465984, Example P35
CID 138514358
[4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296416

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (CID 158875455) is cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is CC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(O)C(F)(F)F)c4c3)c(Cl)cn2)C1.
What is the InChIKey of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The InChIKey is CHEHEMMANUMTRP-JNKYVEJYSA-N. The full InChI is InChI=1S/C26H27ClF4N4O3/c1-13(36)7-14-5-4-6-15(8-14)24(37)33-21-11-17(19(27)12-32-21)16-9-18-22(20(28)10-16)34-35(3)23(18)25(2,38)26(29,30)31/h9-12,14-15,38H,4-8H2,1-3H3,(H,32,33,37)/t14-,15-,25?/m0/s1.
What are the key properties of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide has a molecular weight of 554.97 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-2-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)indazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 158875455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).