(2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone

C29H29Cl2FN6O2 — CID 144712980

About (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone

(2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 144712980) has the molecular formula C29H29Cl2FN6O2 and a molecular weight of 583.50 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
• PubChem CID: 144712980
• Molecular Formula: C29H29Cl2FN6O2
• Molecular Weight: 583.50 g/mol
• Exact Mass: 582.17
• IUPAC Name: (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)[C@H](N)c4cccnc4)CC3)c2)ccc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C29H29Cl2FN6O2/c1-17(26-22(30)5-6-23(32)27(26)31)40-25-13-18(4-7-24(25)33)20-15-36-38(16-20)21-8-11-37(12-9-21)29(39)28(34)19-3-2-10-35-14-19/h2-7,10,13-17,21,28H,8-9,11-12,33-34H2,1H3/t17-,28-/m1/s1
• InChIKey: KEUYENVTWXVGNR-JYRCXFKTSA-N
• XLogP: 5.98
• TPSA: 112.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone?

The IUPAC name of (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone (CID 144712980) is (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone.

What is the SMILES notation for (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone?

The canonical SMILES for (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)[C@H](N)c4cccnc4)CC3)c2)ccc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone?

The InChIKey is KEUYENVTWXVGNR-JYRCXFKTSA-N. The full InChI is InChI=1S/C29H29Cl2FN6O2/c1-17(26-22(30)5-6-23(32)27(26)31)40-25-13-18(4-7-24(25)33)20-15-36-38(16-20)21-8-11-37(12-9-21)29(39)28(34)19-3-2-10-35-14-19/h2-7,10,13-17,21,28H,8-9,11-12,33-34H2,1H3/t17-,28-/m1/s1.

What are the key properties of (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone?

(2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 583.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[4-[4-[4-amino-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 144712980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).