(2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide

C24H29Cl2FN6O2 — CID 11656581

IUPAC(2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide
SMILESCC(Oc1cc(-c2cnn([C@H](C)C(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H29Cl2FN6O2/c1-14(24(34)29-8-5-9-32(3)4)33-13-17(12-31-33)16-10-20(23(28)30-11-16)35-15(2)21-18(25)6-7-19(27)22(21)26/h6-7,10-15H,5,8-9H2,1-4H3,(H2,28,30)(H,29,34)/t14-,15?/m1/s1
InChIKeyKSZMYVISRAVYCV-GICMACPYSA-N
MW523.44 g/mol
LogP4.74
Rot. Bonds10

About (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide

(2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide (PubChem CID 11656581) has the molecular formula C24H29Cl2FN6O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide
PubChem CID11656581
Molecular FormulaC24H29Cl2FN6O2
Molecular Weight523.44 g/mol
Exact Mass522.17
IUPAC Name(2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide
SMILESCC(Oc1cc(-c2cnn([C@H](C)C(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H29Cl2FN6O2/c1-14(24(34)29-8-5-9-32(3)4)33-13-17(12-31-33)16-10-20(23(28)30-11-16)35-15(2)21-18(25)6-7-19(27)22(21)26/h6-7,10-15H,5,8-9H2,1-4H3,(H2,28,30)(H,29,34)/t14-,15?/m1/s1
InChIKeyKSZMYVISRAVYCV-GICMACPYSA-N
XLogP4.74
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide?
The IUPAC name of (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide (CID 11656581) is (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide?
The canonical SMILES for (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide is CC(Oc1cc(-c2cnn([C@H](C)C(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide?
The InChIKey is KSZMYVISRAVYCV-GICMACPYSA-N. The full InChI is InChI=1S/C24H29Cl2FN6O2/c1-14(24(34)29-8-5-9-32(3)4)33-13-17(12-31-33)16-10-20(23(28)30-11-16)35-15(2)21-18(25)6-7-19(27)22(21)26/h6-7,10-15H,5,8-9H2,1-4H3,(H2,28,30)(H,29,34)/t14-,15?/m1/s1.
What are the key properties of (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide?
(2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide has a molecular weight of 523.44 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]propanamide is sourced from PubChem (CID 11656581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).