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

C29H34N6O5 — CID 72720875

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCO[C@H]1CCC[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(OCc4ncccn4)ccc32)C1
InChIInChI=1S/C29H34N6O5/c1-17(36)28-22-14-21(40-16-26-30-9-4-10-31-26)7-8-23(22)34(33-28)15-27(37)35-24-11-18(24)12-25(35)29(38)32-19-5-3-6-20(13-19)39-2/h4,7-10,14,18-20,24-25H,3,5-6,11-13,15-16H2,1-2H3,(H,32,38)/t18-,19-,20+,24-,25+/m1/s1
InChIKeySLEYTRKMJBGMEY-PTZQKGNCSA-N
MW546.63 g/mol
LogP2.67
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methoxycyclohexyl]-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-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72720875) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 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-methoxycyclohexyl]-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-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72720875
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCO[C@H]1CCC[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(OCc4ncccn4)ccc32)C1
InChIInChI=1S/C29H34N6O5/c1-17(36)28-22-14-21(40-16-26-30-9-4-10-31-26)7-8-23(22)34(33-28)15-27(37)35-24-11-18(24)12-25(35)29(38)32-19-5-3-6-20(13-19)39-2/h4,7-10,14,18-20,24-25H,3,5-6,11-13,15-16H2,1-2H3,(H,32,38)/t18-,19-,20+,24-,25+/m1/s1
InChIKeySLEYTRKMJBGMEY-PTZQKGNCSA-N
XLogP2.67
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methoxycyclohexyl]-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-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72720875) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methoxycyclohexyl]-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-methoxycyclohexyl]-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-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CO[C@H]1CCC[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(OCc4ncccn4)ccc32)C1.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1R,3S)-3-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SLEYTRKMJBGMEY-PTZQKGNCSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-17(36)28-22-14-21(40-16-26-30-9-4-10-31-26)7-8-23(22)34(33-28)15-27(37)35-24-11-18(24)12-25(35)29(38)32-19-5-3-6-20(13-19)39-2/h4,7-10,14,18-20,24-25H,3,5-6,11-13,15-16H2,1-2H3,(H,32,38)/t18-,19-,20+,24-,25+/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-methoxycyclohexyl]-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-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72720875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).