2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide

C40H47FN6O4 — CID 171524864

IUPAC2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CCC[C@@H]3N2CCN(C[C@H](O)CO)CC2)cc1
InChIInChI=1S/C40H47FN6O4/c41-38-33(5-3-15-43-38)30-21-34(39(42)44-22-30)40(50)45-35-6-2-8-37(35)51-25-26-9-11-27(12-10-26)28-13-14-32-29(20-28)4-1-7-36(32)47-18-16-46(17-19-47)23-31(49)24-48/h3,5,9-15,20-22,31,35-37,48-49H,1-2,4,6-8,16-19,23-25H2,(H2,42,44)(H,45,50)/t31-,35-,36-,37-/m0/s1
InChIKeyLYOFWWMIRHDSLV-AKQLPAHTSA-N
MW694.85 g/mol
LogP4.75
Rot. Bonds11

About 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 171524864) has the molecular formula C40H47FN6O4 and a molecular weight of 694.85 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide
PubChem CID171524864
Molecular FormulaC40H47FN6O4
Molecular Weight694.85 g/mol
Exact Mass694.36
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILESNc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CCC[C@@H]3N2CCN(C[C@H](O)CO)CC2)cc1
InChIInChI=1S/C40H47FN6O4/c41-38-33(5-3-15-43-38)30-21-34(39(42)44-22-30)40(50)45-35-6-2-8-37(35)51-25-26-9-11-27(12-10-26)28-13-14-32-29(20-28)4-1-7-36(32)47-18-16-46(17-19-47)23-31(49)24-48/h3,5,9-15,20-22,31,35-37,48-49H,1-2,4,6-8,16-19,23-25H2,(H2,42,44)(H,45,50)/t31-,35-,36-,37-/m0/s1
InChIKeyLYOFWWMIRHDSLV-AKQLPAHTSA-N
XLogP4.75
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.85
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-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 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide (CID 171524864) is 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide is Nc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CCC[C@@H]3N2CCN(C[C@H](O)CO)CC2)cc1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is LYOFWWMIRHDSLV-AKQLPAHTSA-N. The full InChI is InChI=1S/C40H47FN6O4/c41-38-33(5-3-15-43-38)30-21-34(39(42)44-22-30)40(50)45-35-6-2-8-37(35)51-25-26-9-11-27(12-10-26)28-13-14-32-29(20-28)4-1-7-36(32)47-18-16-46(17-19-47)23-31(49)24-48/h3,5,9-15,20-22,31,35-37,48-49H,1-2,4,6-8,16-19,23-25H2,(H2,42,44)(H,45,50)/t31-,35-,36-,37-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 694.85 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[(5S)-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]methoxy]cyclopentyl]-5-(2-fluoro-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 171524864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).