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

C27H31F3N4O3 — CID 157239439

IUPACcis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-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)c4c3)c(C)cn2)C1
InChIInChI=1S/C27H31F3N4O3/c1-14-13-31-22(32-25(36)17-7-5-6-16(9-17)8-15(2)35)12-19(14)18-10-20-23(21(28)11-18)33-34(4)24(20)27(3,37)26(29)30/h10-13,16-17,26,37H,5-9H2,1-4H3,(H,31,32,36)/t16-,17-,27?/m0/s1
InChIKeyPHKFTADSSBBCDO-LIBSGGPOSA-N
MW516.56 g/mol
LogP5.28
Rot. Bonds7

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

cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (PubChem CID 157239439) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
PubChem CID157239439
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Namecis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-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)c4c3)c(C)cn2)C1
InChIInChI=1S/C27H31F3N4O3/c1-14-13-31-22(32-25(36)17-7-5-6-16(9-17)8-15(2)35)12-19(14)18-10-20-23(21(28)11-18)33-34(4)24(20)27(3,37)26(29)30/h10-13,16-17,26,37H,5-9H2,1-4H3,(H,31,32,36)/t16-,17-,27?/m0/s1
InChIKeyPHKFTADSSBBCDO-LIBSGGPOSA-N
XLogP5.28
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-fluoro-N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609298
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 44
CID 118395475
US9862707, Example 42
CID 118408683
N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609283
US11673893, Example 56
CID 156136534
US11673893, Example 75
CID 156136562
US11673893, Example 76-2
CID 156136569

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (CID 157239439) is cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-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)c4c3)c(C)cn2)C1.
What is the InChIKey of cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
The InChIKey is PHKFTADSSBBCDO-LIBSGGPOSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-14-13-31-22(32-25(36)17-7-5-6-16(9-17)8-15(2)35)12-19(14)18-10-20-23(21(28)11-18)33-34(4)24(20)27(3,37)26(29)30/h10-13,16-17,26,37H,5-9H2,1-4H3,(H,31,32,36)/t16-,17-,27?/m0/s1.
What are the key properties of cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?
cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 157239439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).