5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide

C24H23ClF2N6O3 — CID 90119139

IUPAC5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ncc(Cl)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CF)C2)c1N
InChIInChI=1S/C24H23ClF2N6O3/c25-15-11-18(27)24(30-12-15)36-17-7-5-14(6-8-17)21-20(23(29)35)22(28)33(31-21)16-3-2-10-32(13-16)19(34)4-1-9-26/h1,4-8,11-12,16H,2-3,9-10,13,28H2,(H2,29,35)/b4-1+/t16-/m1/s1
InChIKeyANQSRGWBVINOHT-JHBSALDVSA-N
MW516.94 g/mol
LogP3.90
Rot. Bonds7

About 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 90119139) has the molecular formula C24H23ClF2N6O3 and a molecular weight of 516.94 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID90119139
Molecular FormulaC24H23ClF2N6O3
Molecular Weight516.94 g/mol
Exact Mass516.15
IUPAC Name5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ncc(Cl)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CF)C2)c1N
InChIInChI=1S/C24H23ClF2N6O3/c25-15-11-18(27)24(30-12-15)36-17-7-5-14(6-8-17)21-20(23(29)35)22(28)33(31-21)16-3-2-10-32(13-16)19(34)4-1-9-26/h1,4-8,11-12,16H,2-3,9-10,13,28H2,(H2,29,35)/b4-1+/t16-/m1/s1
InChIKeyANQSRGWBVINOHT-JHBSALDVSA-N
XLogP3.90
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.94
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (CID 90119139) is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ncc(Cl)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CF)C2)c1N.
What is the InChIKey of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is ANQSRGWBVINOHT-JHBSALDVSA-N. The full InChI is InChI=1S/C24H23ClF2N6O3/c25-15-11-18(27)24(30-12-15)36-17-7-5-14(6-8-17)21-20(23(29)35)22(28)33(31-21)16-3-2-10-32(13-16)19(34)4-1-9-26/h1,4-8,11-12,16H,2-3,9-10,13,28H2,(H2,29,35)/b4-1+/t16-/m1/s1.
What are the key properties of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 516.94 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90119139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).