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

C24H22ClF3N6O3 — CID 90120380

IUPAC5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ncc(Cl)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/C(F)F)C2)c1N
InChIInChI=1S/C24H22ClF3N6O3/c25-14-10-17(26)24(31-11-14)37-16-5-3-13(4-6-16)21-20(23(30)36)22(29)34(32-21)15-2-1-9-33(12-15)19(35)8-7-18(27)28/h3-8,10-11,15,18H,1-2,9,12,29H2,(H2,30,36)/b8-7+/t15-/m1/s1
InChIKeyLSAYNPKQQQDTQW-MVGZEHJDSA-N
MW534.93 g/mol
LogP4.20
Rot. Bonds7

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

5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 90120380) has the molecular formula C24H22ClF3N6O3 and a molecular weight of 534.93 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4,4-difluorobut-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)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID90120380
Molecular FormulaC24H22ClF3N6O3
Molecular Weight534.93 g/mol
Exact Mass534.14
IUPAC Name5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ncc(Cl)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/C(F)F)C2)c1N
InChIInChI=1S/C24H22ClF3N6O3/c25-14-10-17(26)24(31-11-14)37-16-5-3-13(4-6-16)21-20(23(30)36)22(29)34(32-21)15-2-1-9-33(12-15)19(35)8-7-18(27)28/h3-8,10-11,15,18H,1-2,9,12,29H2,(H2,30,36)/b8-7+/t15-/m1/s1
InChIKeyLSAYNPKQQQDTQW-MVGZEHJDSA-N
XLogP4.20
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.93
LogP ≤ 54.20
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)-4,4-difluorobut-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)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (CID 90120380) is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4,4-difluorobut-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)-4,4-difluorobut-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)-4,4-difluorobut-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/C(F)F)C2)c1N.
What is the InChIKey of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is LSAYNPKQQQDTQW-MVGZEHJDSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3/c25-14-10-17(26)24(31-11-14)37-16-5-3-13(4-6-16)21-20(23(30)36)22(29)34(32-21)15-2-1-9-33(12-15)19(35)8-7-18(27)28/h3-8,10-11,15,18H,1-2,9,12,29H2,(H2,30,36)/b8-7+/t15-/m1/s1.
What are the key properties of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 534.93 g/mol, XLogP of 4.20, 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)-4,4-difluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90120380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).