(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C35H27ClFN9O3 — CID 160866296

IUPAC(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc5c(N)n[nH]c5c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C35H27ClFN9O3/c1-19(47)21-5-7-22(39-17-21)16-31(48)34-25-4-2-3-23(20-6-8-26-29(15-20)41-42-35(26)38)24(25)13-14-45(34)32(49)12-9-27-30(46-18-40-43-44-46)11-10-28(36)33(27)37/h2-12,15,17-18,34H,13-14,16H2,1H3,(H3,38,41,42)/b12-9+
InChIKeyGRYFJNYGQHELRN-FMIVXFBMSA-N
MW676.11 g/mol
LogP5.13
Rot. Bonds8

About (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 160866296) has the molecular formula C35H27ClFN9O3 and a molecular weight of 676.11 g/mol. Its IUPAC name is (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID160866296
Molecular FormulaC35H27ClFN9O3
Molecular Weight676.11 g/mol
Exact Mass675.19
IUPAC Name(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc5c(N)n[nH]c5c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C35H27ClFN9O3/c1-19(47)21-5-7-22(39-17-21)16-31(48)34-25-4-2-3-23(20-6-8-26-29(15-20)41-42-35(26)38)24(25)13-14-45(34)32(49)12-9-27-30(46-18-40-43-44-46)11-10-28(36)33(27)37/h2-12,15,17-18,34H,13-14,16H2,1H3,(H3,38,41,42)/b12-9+
InChIKeyGRYFJNYGQHELRN-FMIVXFBMSA-N
XLogP5.13
TPSA165.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.11
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

N-(6-(4-Butanoyl-5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl)-5-chloro-1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-1H-indole-3-carboxamide
CID 66575899
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
CID 112500056
US11649255, Example 575
CID 164718057
US11649255, Example 556
CID 164718240
US11649255, Example 612
CID 164718302
US11649255, Example 560
CID 164718346
US11649255, Example 576
CID 164718258
N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide
CID 66575900
N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 66576141
1-amino-6-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-N-propan-2-ylindazole-7-carboxamide
CID 69134170
5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
CID 78108517
7-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-[2-(1H-indazol-6-yl)-3-methylphenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-8-carboxamide
CID 89501268

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 160866296) is (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc5c(N)n[nH]c5c4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
What is the InChIKey of (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is GRYFJNYGQHELRN-FMIVXFBMSA-N. The full InChI is InChI=1S/C35H27ClFN9O3/c1-19(47)21-5-7-22(39-17-21)16-31(48)34-25-4-2-3-23(20-6-8-26-29(15-20)41-42-35(26)38)24(25)13-14-45(34)32(49)12-9-27-30(46-18-40-43-44-46)11-10-28(36)33(27)37/h2-12,15,17-18,34H,13-14,16H2,1H3,(H3,38,41,42)/b12-9+.
What are the key properties of (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 676.11 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(3-amino-1H-indazol-6-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 160866296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).