4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen

C19H22F3N3O4S — CID 170590202

IUPAC4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen
SMILESCC(C)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)CC3S(=O)(=O)F)c2c1.[H][H]
InChIInChI=1S/C19H20F3N3O4S.H2/c1-11(2)12-3-4-15-14(7-12)13(5-6-23-15)18(27)24-9-16(26)25-10-19(20,21)8-17(25)30(22,28)29;/h3-7,11,17H,8-10H2,1-2H3,(H,24,27);1H
InChIKeyDPNXRPNJAUYTBU-UHFFFAOYSA-N
MW445.46 g/mol
LogP2.83
Rot. Bonds5

About 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen

4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen (PubChem CID 170590202) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen.

Molecular Properties

Compound Name4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen
PubChem CID170590202
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen
SMILESCC(C)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)CC3S(=O)(=O)F)c2c1.[H][H]
InChIInChI=1S/C19H20F3N3O4S.H2/c1-11(2)12-3-4-15-14(7-12)13(5-6-23-15)18(27)24-9-16(26)25-10-19(20,21)8-17(25)30(22,28)29;/h3-7,11,17H,8-10H2,1-2H3,(H,24,27);1H
InChIKeyDPNXRPNJAUYTBU-UHFFFAOYSA-N
XLogP2.83
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen?
The IUPAC name of 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen (CID 170590202) is 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen.
What is the SMILES notation for 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen?
The canonical SMILES for 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen is CC(C)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)CC3S(=O)(=O)F)c2c1.[H][H].
What is the InChIKey of 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen?
The InChIKey is DPNXRPNJAUYTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S.H2/c1-11(2)12-3-4-15-14(7-12)13(5-6-23-15)18(27)24-9-16(26)25-10-19(20,21)8-17(25)30(22,28)29;/h3-7,11,17H,8-10H2,1-2H3,(H,24,27);1H.
What are the key properties of 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen?
4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen has a molecular weight of 445.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen is sourced from PubChem (CID 170590202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).