4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid

C29H28F5N5O7S — CID 67409032

IUPAC4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccnc(C(=O)O)c3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H28F5N5O7S/c1-2-28(30,31)19-5-3-18(4-6-19)16-36-25(40)24-17-38(27(43)37-20-11-12-35-23(15-20)26(41)42)13-14-39(24)47(44,45)22-9-7-21(8-10-22)46-29(32,33)34/h3-12,15,24H,2,13-14,16-17H2,1H3,(H,36,40)(H,41,42)(H,35,37,43)/t24-/m1/s1
InChIKeyFUZUWMFZGWBMAF-XMMPIXPASA-N
MW685.63 g/mol
LogP4.40
Rot. Bonds10

About 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid

4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 67409032) has the molecular formula C29H28F5N5O7S and a molecular weight of 685.63 g/mol. Its IUPAC name is 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID67409032
Molecular FormulaC29H28F5N5O7S
Molecular Weight685.63 g/mol
Exact Mass685.16
IUPAC Name4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccnc(C(=O)O)c3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H28F5N5O7S/c1-2-28(30,31)19-5-3-18(4-6-19)16-36-25(40)24-17-38(27(43)37-20-11-12-35-23(15-20)26(41)42)13-14-39(24)47(44,45)22-9-7-21(8-10-22)46-29(32,33)34/h3-12,15,24H,2,13-14,16-17H2,1H3,(H,36,40)(H,41,42)(H,35,37,43)/t24-/m1/s1
InChIKeyFUZUWMFZGWBMAF-XMMPIXPASA-N
XLogP4.40
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.63
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(1,6-naphthyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410774
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67408995
(3R)-1-N-[(1Z,3E)-1-amino-5-carbamoylhexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 89217112
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
(3R)-1-N-[(1Z,3E)-1-amino-5-(cyclopropylcarbamoyl)hexa-1,3,5-trien-3-yl]-3-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 87677246
benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 67409714
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 162554738

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid (CID 67409032) is 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccnc(C(=O)O)c3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is FUZUWMFZGWBMAF-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28F5N5O7S/c1-2-28(30,31)19-5-3-18(4-6-19)16-36-25(40)24-17-38(27(43)37-20-11-12-35-23(15-20)26(41)42)13-14-39(24)47(44,45)22-9-7-21(8-10-22)46-29(32,33)34/h3-12,15,24H,2,13-14,16-17H2,1H3,(H,36,40)(H,41,42)(H,35,37,43)/t24-/m1/s1.
What are the key properties of 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid?
4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 685.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 67409032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).