N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C34H35FN8O2 — CID 170649127

IUPACN-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCCC1)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1
InChIInChI=1S/C34H35FN8O2/c35-33-27(8-5-15-36-33)23-11-13-30-28(19-23)32(39-43(30)31-9-3-4-17-45-31)29-21-42(40-38-29)26-12-10-22-14-16-41(20-24(22)18-26)34(44)37-25-6-1-2-7-25/h5,8,10-13,15,18-19,21,25,31H,1-4,6-7,9,14,16-17,20H2,(H,37,44)
InChIKeyLVPABVVXKHTBHQ-UHFFFAOYSA-N
MW606.71 g/mol
LogP6.19
Rot. Bonds5

About N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 170649127) has the molecular formula C34H35FN8O2 and a molecular weight of 606.71 g/mol. Its IUPAC name is N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID170649127
Molecular FormulaC34H35FN8O2
Molecular Weight606.71 g/mol
Exact Mass606.29
IUPAC NameN-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCCC1)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1
InChIInChI=1S/C34H35FN8O2/c35-33-27(8-5-15-36-33)23-11-13-30-28(19-23)32(39-43(30)31-9-3-4-17-45-31)29-21-42(40-38-29)26-12-10-22-14-16-41(20-24(22)18-26)34(44)37-25-6-1-2-7-25/h5,8,10-13,15,18-19,21,25,31H,1-4,6-7,9,14,16-17,20H2,(H,37,44)
InChIKeyLVPABVVXKHTBHQ-UHFFFAOYSA-N
XLogP6.19
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 170649127) is N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC1CCCC1)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1.
What is the InChIKey of N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LVPABVVXKHTBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O2/c35-33-27(8-5-15-36-33)23-11-13-30-28(19-23)32(39-43(30)31-9-3-4-17-45-31)29-21-42(40-38-29)26-12-10-22-14-16-41(20-24(22)18-26)34(44)37-25-6-1-2-7-25/h5,8,10-13,15,18-19,21,25,31H,1-4,6-7,9,14,16-17,20H2,(H,37,44).
What are the key properties of N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 606.71 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 170649127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).