2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one

C24H26Cl2FN5O3 — CID 11540925

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)N3CC[C@H](O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H26Cl2FN5O3/c1-13(20-17(25)4-5-18(27)21(20)26)35-19-8-14(9-29-22(19)28)15-10-30-32(11-15)24(2,3)23(34)31-7-6-16(33)12-31/h4-5,8-11,13,16,33H,6-7,12H2,1-3H3,(H2,28,29)/t13?,16-/m0/s1
InChIKeyBEJDIXCNBIDMGE-VYIIXAMBSA-N
MW522.41 g/mol
LogP4.44
Rot. Bonds6

About 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 11540925) has the molecular formula C24H26Cl2FN5O3 and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID11540925
Molecular FormulaC24H26Cl2FN5O3
Molecular Weight522.41 g/mol
Exact Mass521.14
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)N3CC[C@H](O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H26Cl2FN5O3/c1-13(20-17(25)4-5-18(27)21(20)26)35-19-8-14(9-29-22(19)28)15-10-30-32(11-15)24(2,3)23(34)31-7-6-16(33)12-31/h4-5,8-11,13,16,33H,6-7,12H2,1-3H3,(H2,28,29)/t13?,16-/m0/s1
InChIKeyBEJDIXCNBIDMGE-VYIIXAMBSA-N
XLogP4.44
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 11540925) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one is CC(Oc1cc(-c2cnn(C(C)(C)C(=O)N3CC[C@H](O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is BEJDIXCNBIDMGE-VYIIXAMBSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O3/c1-13(20-17(25)4-5-18(27)21(20)26)35-19-8-14(9-29-22(19)28)15-10-30-32(11-15)24(2,3)23(34)31-7-6-16(33)12-31/h4-5,8-11,13,16,33H,6-7,12H2,1-3H3,(H2,28,29)/t13?,16-/m0/s1.
What are the key properties of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 522.41 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 11540925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).