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

C29H34N6O4 — CID 72720975

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methylcyclohexyl]-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)C2)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C29H34N6O4/c1-17-5-3-6-20(11-17)32-29(38)25-13-19-12-24(19)35(25)27(37)15-34-23-8-7-21(14-22(23)28(33-34)18(2)36)39-16-26-30-9-4-10-31-26/h4,7-10,14,17,19-20,24-25H,3,5-6,11-13,15-16H2,1-2H3,(H,32,38)/t17-,19+,20+,24+,25-/m0/s1
InChIKeyXODRHDKIJOYXGK-HDYPBRSFSA-N
MW530.63 g/mol
LogP3.29
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methylcyclohexyl]-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-methylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72720975) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 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-methylcyclohexyl]-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-methylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72720975
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methylcyclohexyl]-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)C2)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C29H34N6O4/c1-17-5-3-6-20(11-17)32-29(38)25-13-19-12-24(19)35(25)27(37)15-34-23-8-7-21(14-22(23)28(33-34)18(2)36)39-16-26-30-9-4-10-31-26/h4,7-10,14,17,19-20,24-25H,3,5-6,11-13,15-16H2,1-2H3,(H,32,38)/t17-,19+,20+,24+,25-/m0/s1
InChIKeyXODRHDKIJOYXGK-HDYPBRSFSA-N
XLogP3.29
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.29
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-methylcyclohexyl]-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-methylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72720975) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methylcyclohexyl]-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-methylcyclohexyl]-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-methylcyclohexyl]-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)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-methylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XODRHDKIJOYXGK-HDYPBRSFSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-17-5-3-6-20(11-17)32-29(38)25-13-19-12-24(19)35(25)27(37)15-34-23-8-7-21(14-22(23)28(33-34)18(2)36)39-16-26-30-9-4-10-31-26/h4,7-10,14,17,19-20,24-25H,3,5-6,11-13,15-16H2,1-2H3,(H,32,38)/t17-,19+,20+,24+,25-/m0/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-methylcyclohexyl]-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-methylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 3.29, 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-methylcyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72720975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).