2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide

C22H22Cl2FN5O2 — CID 66553589

IUPAC2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H22Cl2FN5O2/c1-12(19-17(23)2-3-18(25)20(19)24)29-22(31)16-8-13(9-27-21(16)26)14-10-28-30(11-14)15-4-6-32-7-5-15/h2-3,8-12,15H,4-7H2,1H3,(H2,26,27)(H,29,31)/t12-/m0/s1
InChIKeyBWCCBKUPFRNBAM-LBPRGKRZSA-N
MW478.36 g/mol
LogP4.82
Rot. Bonds5

About 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide

2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 66553589) has the molecular formula C22H22Cl2FN5O2 and a molecular weight of 478.36 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide
PubChem CID66553589
Molecular FormulaC22H22Cl2FN5O2
Molecular Weight478.36 g/mol
Exact Mass477.11
IUPAC Name2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H22Cl2FN5O2/c1-12(19-17(23)2-3-18(25)20(19)24)29-22(31)16-8-13(9-27-21(16)26)14-10-28-30(11-14)15-4-6-32-7-5-15/h2-3,8-12,15H,4-7H2,1H3,(H2,26,27)(H,29,31)/t12-/m0/s1
InChIKeyBWCCBKUPFRNBAM-LBPRGKRZSA-N
XLogP4.82
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide (CID 66553589) is 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide?
The InChIKey is BWCCBKUPFRNBAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O2/c1-12(19-17(23)2-3-18(25)20(19)24)29-22(31)16-8-13(9-27-21(16)26)14-10-28-30(11-14)15-4-6-32-7-5-15/h2-3,8-12,15H,4-7H2,1H3,(H2,26,27)(H,29,31)/t12-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide?
2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 478.36 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66553589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).