N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide

C26H20Cl2F2N6O2 — CID 121297533

IUPACN-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide
SMILESN[C@H]1CN(C(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(Cl)cc3Cl)n(-c3ccccc3)n2)C[C@@H]1F
InChIInChI=1S/C26H20Cl2F2N6O2/c27-17-10-18(28)16(9-15(17)24-19(29)7-4-8-32-24)25(37)33-23-11-22(26(38)35-12-20(30)21(31)13-35)34-36(23)14-5-2-1-3-6-14/h1-11,20-21H,12-13,31H2,(H,33,37)/t20-,21-/m0/s1
InChIKeyBGGJHXDVCWQLQR-SFTDATJTSA-N
MW557.39 g/mol
LogP4.75
Rot. Bonds5

About N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide

N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide (PubChem CID 121297533) has the molecular formula C26H20Cl2F2N6O2 and a molecular weight of 557.39 g/mol. Its IUPAC name is N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide
PubChem CID121297533
Molecular FormulaC26H20Cl2F2N6O2
Molecular Weight557.39 g/mol
Exact Mass556.10
IUPAC NameN-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide
SMILESN[C@H]1CN(C(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(Cl)cc3Cl)n(-c3ccccc3)n2)C[C@@H]1F
InChIInChI=1S/C26H20Cl2F2N6O2/c27-17-10-18(28)16(9-15(17)24-19(29)7-4-8-32-24)25(37)33-23-11-22(26(38)35-12-20(30)21(31)13-35)34-36(23)14-5-2-1-3-6-14/h1-11,20-21H,12-13,31H2,(H,33,37)/t20-,21-/m0/s1
InChIKeyBGGJHXDVCWQLQR-SFTDATJTSA-N
XLogP4.75
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide?
The IUPAC name of N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide (CID 121297533) is N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide is N[C@H]1CN(C(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(Cl)cc3Cl)n(-c3ccccc3)n2)C[C@@H]1F.
What is the InChIKey of N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide?
The InChIKey is BGGJHXDVCWQLQR-SFTDATJTSA-N. The full InChI is InChI=1S/C26H20Cl2F2N6O2/c27-17-10-18(28)16(9-15(17)24-19(29)7-4-8-32-24)25(37)33-23-11-22(26(38)35-12-20(30)21(31)13-35)34-36(23)14-5-2-1-3-6-14/h1-11,20-21H,12-13,31H2,(H,33,37)/t20-,21-/m0/s1.
What are the key properties of N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide?
N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide has a molecular weight of 557.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4S)-3-amino-4-fluoropyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 121297533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).