N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide

C22H25F5N5O2P — CID 178042234

IUPACN-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2cc(C(F)(F)F)cc(N3CC[C@H](NC(C)=O)C3)n2)c1[C@@H](C)C(F)(F)P
InChIInChI=1S/C22H25F5N5O2P/c1-11(22(26,27)35)19-16(4-6-28-20(19)30-13(3)34)17-8-14(21(23,24)25)9-18(31-17)32-7-5-15(10-32)29-12(2)33/h4,6,8-9,11,15H,5,7,10,35H2,1-3H3,(H,29,33)(H,28,30,34)/t11-,15+/m1/s1
InChIKeyTWWGSOCXSMHQRB-ABAIWWIYSA-N
MW517.44 g/mol
LogP4.41
Rot. Bonds6

About N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 178042234) has the molecular formula C22H25F5N5O2P and a molecular weight of 517.44 g/mol. Its IUPAC name is N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
PubChem CID178042234
Molecular FormulaC22H25F5N5O2P
Molecular Weight517.44 g/mol
Exact Mass517.17
IUPAC NameN-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2cc(C(F)(F)F)cc(N3CC[C@H](NC(C)=O)C3)n2)c1[C@@H](C)C(F)(F)P
InChIInChI=1S/C22H25F5N5O2P/c1-11(22(26,27)35)19-16(4-6-28-20(19)30-13(3)34)17-8-14(21(23,24)25)9-18(31-17)32-7-5-15(10-32)29-12(2)33/h4,6,8-9,11,15H,5,7,10,35H2,1-3H3,(H,29,33)(H,28,30,34)/t11-,15+/m1/s1
InChIKeyTWWGSOCXSMHQRB-ABAIWWIYSA-N
XLogP4.41
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(2R)-3,3-difluorobutan-2-yl]-6-[6-[(3S)-3-methylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]acetamide
CID 178042009
methyl N-[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 102719156
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
N-[(3S)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 163365469
N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]acetamide
CID 119098943
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
N-[1-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 113402560
N-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 56707526
1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 10387136
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 106768259

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide (CID 178042234) is N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide is CC(=O)Nc1nccc(-c2cc(C(F)(F)F)cc(N3CC[C@H](NC(C)=O)C3)n2)c1[C@@H](C)C(F)(F)P.
What is the InChIKey of N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The InChIKey is TWWGSOCXSMHQRB-ABAIWWIYSA-N. The full InChI is InChI=1S/C22H25F5N5O2P/c1-11(22(26,27)35)19-16(4-6-28-20(19)30-13(3)34)17-8-14(21(23,24)25)9-18(31-17)32-7-5-15(10-32)29-12(2)33/h4,6,8-9,11,15H,5,7,10,35H2,1-3H3,(H,29,33)(H,28,30,34)/t11-,15+/m1/s1.
What are the key properties of N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 517.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-[2-acetamido-3-[(2R)-1,1-difluoro-1-phosphanylpropan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 178042234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).