1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid

C35H33F3N6O5 — CID 146404659

IUPAC1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3CC[C@H](C3)[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cncc(C4(C(=O)O)CC4)c3)cc12
InChIInChI=1S/C35H33F3N6O5/c1-17-4-7-26(35(36,37)38)40-31(17)41-32(47)30-20-5-6-24(12-20)44(30)27(46)16-43-29-18(2)10-21(13-25(29)28(42-43)19(3)45)22-11-23(15-39-14-22)34(8-9-34)33(48)49/h4,7,10-11,13-15,20,24,30H,5-6,8-9,12,16H2,1-3H3,(H,48,49)(H,40,41,47)/t20-,24+,30+/m1/s1
InChIKeyQFEQVBPDIXQNMT-KGOIAXLQSA-N
MW674.68 g/mol
LogP5.47
Rot. Bonds8

About 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid

1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 146404659) has the molecular formula C35H33F3N6O5 and a molecular weight of 674.68 g/mol. Its IUPAC name is 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID146404659
Molecular FormulaC35H33F3N6O5
Molecular Weight674.68 g/mol
Exact Mass674.25
IUPAC Name1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3CC[C@H](C3)[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cncc(C4(C(=O)O)CC4)c3)cc12
InChIInChI=1S/C35H33F3N6O5/c1-17-4-7-26(35(36,37)38)40-31(17)41-32(47)30-20-5-6-24(12-20)44(30)27(46)16-43-29-18(2)10-21(13-25(29)28(42-43)19(3)45)22-11-23(15-39-14-22)34(8-9-34)33(48)49/h4,7,10-11,13-15,20,24,30H,5-6,8-9,12,16H2,1-3H3,(H,48,49)(H,40,41,47)/t20-,24+,30+/m1/s1
InChIKeyQFEQVBPDIXQNMT-KGOIAXLQSA-N
XLogP5.47
TPSA147.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid (CID 146404659) is 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid is CC(=O)c1nn(CC(=O)N2[C@H]3CC[C@H](C3)[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cncc(C4(C(=O)O)CC4)c3)cc12.
What is the InChIKey of 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is QFEQVBPDIXQNMT-KGOIAXLQSA-N. The full InChI is InChI=1S/C35H33F3N6O5/c1-17-4-7-26(35(36,37)38)40-31(17)41-32(47)30-20-5-6-24(12-20)44(30)27(46)16-43-29-18(2)10-21(13-25(29)28(42-43)19(3)45)22-11-23(15-39-14-22)34(8-9-34)33(48)49/h4,7,10-11,13-15,20,24,30H,5-6,8-9,12,16H2,1-3H3,(H,48,49)(H,40,41,47)/t20-,24+,30+/m1/s1.
What are the key properties of 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid?
1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 674.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-acetyl-7-methyl-1-[2-[(1S,3S,4R)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).