2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide

C26H29F2N5O4S — CID 142145562

IUPAC2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide
SMILESCC(F)(F)C(=O)O.CN1CCC(S(=O)c2ccc(-c3ccnc(Nc4ccc(C(N)=O)cc4)n3)cc2)CC1
InChIInChI=1S/C23H25N5O2S.C3H4F2O2/c1-28-14-11-20(12-15-28)31(30)19-8-4-16(5-9-19)21-10-13-25-23(27-21)26-18-6-2-17(3-7-18)22(24)29;1-3(4,5)2(6)7/h2-10,13,20H,11-12,14-15H2,1H3,(H2,24,29)(H,25,26,27);1H3,(H,6,7)
InChIKeyJMPYCTAQGCPTNJ-UHFFFAOYSA-N
MW545.61 g/mol
LogP3.91
Rot. Bonds7

About 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide

2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 142145562) has the molecular formula C26H29F2N5O4S and a molecular weight of 545.61 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID142145562
Molecular FormulaC26H29F2N5O4S
Molecular Weight545.61 g/mol
Exact Mass545.19
IUPAC Name2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide
SMILESCC(F)(F)C(=O)O.CN1CCC(S(=O)c2ccc(-c3ccnc(Nc4ccc(C(N)=O)cc4)n3)cc2)CC1
InChIInChI=1S/C23H25N5O2S.C3H4F2O2/c1-28-14-11-20(12-15-28)31(30)19-8-4-16(5-9-19)21-10-13-25-23(27-21)26-18-6-2-17(3-7-18)22(24)29;1-3(4,5)2(6)7/h2-10,13,20H,11-12,14-15H2,1H3,(H2,24,29)(H,25,26,27);1H3,(H,6,7)
InChIKeyJMPYCTAQGCPTNJ-UHFFFAOYSA-N
XLogP3.91
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
US10450297, Example 77
CID 57584800
4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-benzamide
CID 44353953
1-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-ethanone
CID 44353954
US10450297, Example 22
CID 57584452
US10450297, Example 229
CID 57584506
US10450297, Example 52
CID 57584811
(R)-4-(3-isopropyl-4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)-2-(methylsulfonyl)benzamide
CID 137554394
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide
CID 25113984
3-[[4-(4-Methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(methylsulfonimidoyl)benzamide
CID 156015466
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfinylbenzamide
CID 156017832

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide (CID 142145562) is 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide is CC(F)(F)C(=O)O.CN1CCC(S(=O)c2ccc(-c3ccnc(Nc4ccc(C(N)=O)cc4)n3)cc2)CC1.
What is the InChIKey of 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is JMPYCTAQGCPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S.C3H4F2O2/c1-28-14-11-20(12-15-28)31(30)19-8-4-16(5-9-19)21-10-13-25-23(27-21)26-18-6-2-17(3-7-18)22(24)29;1-3(4,5)2(6)7/h2-10,13,20H,11-12,14-15H2,1H3,(H2,24,29)(H,25,26,27);1H3,(H,6,7).
What are the key properties of 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide?
2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 545.61 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropanoic acid;4-[[4-[4-(1-methylpiperidin-4-yl)sulfinylphenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 142145562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).