(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H31F3N6O4 — CID 72720876

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C29H31F3N6O4/c1-16(39)27-21-13-20(42-15-25-33-8-3-9-34-25)6-7-22(21)37(36-27)14-26(40)38-23-10-17(23)11-24(38)28(41)35-19-5-2-4-18(12-19)29(30,31)32/h3,6-9,13,17-19,23-24H,2,4-5,10-12,14-15H2,1H3,(H,35,41)/t17-,18+,19-,23-,24+/m1/s1
InChIKeyBFTCULYBMYFCAZ-PCVLGWKGSA-N
MW584.60 g/mol
LogP3.83
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72720876) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72720876
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C29H31F3N6O4/c1-16(39)27-21-13-20(42-15-25-33-8-3-9-34-25)6-7-22(21)37(36-27)14-26(40)38-23-10-17(23)11-24(38)28(41)35-19-5-2-4-18(12-19)29(30,31)32/h3,6-9,13,17-19,23-24H,2,4-5,10-12,14-15H2,1H3,(H,35,41)/t17-,18+,19-,23-,24+/m1/s1
InChIKeyBFTCULYBMYFCAZ-PCVLGWKGSA-N
XLogP3.83
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72720876) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c2ccc(OCc3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BFTCULYBMYFCAZ-PCVLGWKGSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-16(39)27-21-13-20(42-15-25-33-8-3-9-34-25)6-7-22(21)37(36-27)14-26(40)38-23-10-17(23)11-24(38)28(41)35-19-5-2-4-18(12-19)29(30,31)32/h3,6-9,13,17-19,23-24H,2,4-5,10-12,14-15H2,1H3,(H,35,41)/t17-,18+,19-,23-,24+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72720876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).