2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide

C29H29Cl2FN6O2 — CID 90419284

IUPAC2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1NC(=O)C(N)c1ccccc1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H29Cl2FN6O2/c1-17(25-22(30)7-8-23(32)26(25)31)40-24-13-19(20-15-36-38(16-20)21-9-11-34-12-10-21)14-35-28(24)37-29(39)27(33)18-5-3-2-4-6-18/h2-8,13-17,21,27,34H,9-12,33H2,1H3,(H,35,37,39)/t17-,27?/m1/s1
InChIKeyPUGWWWXCFGBYOA-MOJDWNGGSA-N
MW583.50 g/mol
LogP6.09
Rot. Bonds8

About 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide

2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide (PubChem CID 90419284) has the molecular formula C29H29Cl2FN6O2 and a molecular weight of 583.50 g/mol. Its IUPAC name is 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
PubChem CID90419284
Molecular FormulaC29H29Cl2FN6O2
Molecular Weight583.50 g/mol
Exact Mass582.17
IUPAC Name2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1NC(=O)C(N)c1ccccc1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H29Cl2FN6O2/c1-17(25-22(30)7-8-23(32)26(25)31)40-24-13-19(20-15-36-38(16-20)21-9-11-34-12-10-21)14-35-28(24)37-29(39)27(33)18-5-3-2-4-6-18/h2-8,13-17,21,27,34H,9-12,33H2,1H3,(H,35,37,39)/t17-,27?/m1/s1
InChIKeyPUGWWWXCFGBYOA-MOJDWNGGSA-N
XLogP6.09
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.50
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The IUPAC name of 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide (CID 90419284) is 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The canonical SMILES for 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide is C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1NC(=O)C(N)c1ccccc1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
The InChIKey is PUGWWWXCFGBYOA-MOJDWNGGSA-N. The full InChI is InChI=1S/C29H29Cl2FN6O2/c1-17(25-22(30)7-8-23(32)26(25)31)40-24-13-19(20-15-36-38(16-20)21-9-11-34-12-10-21)14-35-28(24)37-29(39)27(33)18-5-3-2-4-6-18/h2-8,13-17,21,27,34H,9-12,33H2,1H3,(H,35,37,39)/t17-,27?/m1/s1.
What are the key properties of 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide?
2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide has a molecular weight of 583.50 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 90419284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).