(1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C38H39F3N8O5 — CID 162768762

IUPAC(1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CNC(=O)CC=C)c43)[C@@H]1C2
InChIInChI=1S/C38H39F3N8O5/c1-6-8-31(51)44-16-25-12-24(26-17-42-23(5)43-18-26)13-27-33(22(4)50)47-48(34(25)27)19-32(52)49-28(14-37(15-30(37)49)20-54-11-7-2)36(53)46-35-21(3)9-10-29(45-35)38(39,40)41/h6-7,9-10,12-13,17-18,28,30H,1-2,8,11,14-16,19-20H2,3-5H3,(H,44,51)(H,45,46,53)/t28-,30+,37-/m0/s1
InChIKeyRDSCIJLLBQBDRI-JIBHKBFHSA-N
MW744.78 g/mol
LogP5.12
Rot. Bonds14

About (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 162768762) has the molecular formula C38H39F3N8O5 and a molecular weight of 744.78 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID162768762
Molecular FormulaC38H39F3N8O5
Molecular Weight744.78 g/mol
Exact Mass744.30
IUPAC Name(1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CNC(=O)CC=C)c43)[C@@H]1C2
InChIInChI=1S/C38H39F3N8O5/c1-6-8-31(51)44-16-25-12-24(26-17-42-23(5)43-18-26)13-27-33(22(4)50)47-48(34(25)27)19-32(52)49-28(14-37(15-30(37)49)20-54-11-7-2)36(53)46-35-21(3)9-10-29(45-35)38(39,40)41/h6-7,9-10,12-13,17-18,28,30H,1-2,8,11,14-16,19-20H2,3-5H3,(H,44,51)(H,45,46,53)/t28-,30+,37-/m0/s1
InChIKeyRDSCIJLLBQBDRI-JIBHKBFHSA-N
XLogP5.12
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.78
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 162768762) is (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CNC(=O)CC=C)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RDSCIJLLBQBDRI-JIBHKBFHSA-N. The full InChI is InChI=1S/C38H39F3N8O5/c1-6-8-31(51)44-16-25-12-24(26-17-42-23(5)43-18-26)13-27-33(22(4)50)47-48(34(25)27)19-32(52)49-28(14-37(15-30(37)49)20-54-11-7-2)36(53)46-35-21(3)9-10-29(45-35)38(39,40)41/h6-7,9-10,12-13,17-18,28,30H,1-2,8,11,14-16,19-20H2,3-5H3,(H,44,51)(H,45,46,53)/t28-,30+,37-/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 744.78 g/mol, XLogP of 5.12, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 162768762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).