(2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C45H55F4N11O4 — CID 159739521

IUPAC(2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(NCc1cccc([N+](=O)[O-])c1)(C3)C2.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(Nc1ncccn1)(C3)C2
InChIInChI=1S/C24H29F2N5O3.C21H26F2N6O/c25-24(26)10-20(11-27)30(15-24)21(32)13-29-23-8-17-4-18(9-23)7-22(6-17,14-23)28-12-16-2-1-3-19(5-16)31(33)34;22-21(23)9-16(10-24)29(13-21)17(30)11-27-19-5-14-4-15(6-19)8-20(7-14,12-19)28-18-25-2-1-3-26-18/h1-3,5,17-18,20,28-29H,4,6-10,12-15H2;1-3,14-16,27H,4-9,11-13H2,(H,25,26,28)/t17?,18?,20-,22?,23?;14?,15?,16-,19?,20?/m00/s1
InChIKeyNCGPRQJSSRSUNG-MDXDZMBISA-N
MW890.00 g/mol
LogP5.45
Rot. Bonds12

About (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 159739521) has the molecular formula C45H55F4N11O4 and a molecular weight of 890.00 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID159739521
Molecular FormulaC45H55F4N11O4
Molecular Weight890.00 g/mol
Exact Mass889.44
IUPAC Name(2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(NCc1cccc([N+](=O)[O-])c1)(C3)C2.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(Nc1ncccn1)(C3)C2
InChIInChI=1S/C24H29F2N5O3.C21H26F2N6O/c25-24(26)10-20(11-27)30(15-24)21(32)13-29-23-8-17-4-18(9-23)7-22(6-17,14-23)28-12-16-2-1-3-19(5-16)31(33)34;22-21(23)9-16(10-24)29(13-21)17(30)11-27-19-5-14-4-15(6-19)8-20(7-14,12-19)28-18-25-2-1-3-26-18/h1-3,5,17-18,20,28-29H,4,6-10,12-15H2;1-3,14-16,27H,4-9,11-13H2,(H,25,26,28)/t17?,18?,20-,22?,23?;14?,15?,16-,19?,20?/m00/s1
InChIKeyNCGPRQJSSRSUNG-MDXDZMBISA-N
XLogP5.45
TPSA205.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.00
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
CID 155755092
N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide
CID 11952720
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2,6-difluorophenyl)pyridine-4-carboxamide
CID 138683833
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridine-4-carboxamide
CID 138683728
4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 138683730
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-ethylphenyl)pyridine-4-carboxamide
CID 138683926
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide
CID 151291732
[1-[(3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524809
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 159739521) is (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(NCc1cccc([N+](=O)[O-])c1)(C3)C2.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(Nc1ncccn1)(C3)C2.
What is the InChIKey of (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is NCGPRQJSSRSUNG-MDXDZMBISA-N. The full InChI is InChI=1S/C24H29F2N5O3.C21H26F2N6O/c25-24(26)10-20(11-27)30(15-24)21(32)13-29-23-8-17-4-18(9-23)7-22(6-17,14-23)28-12-16-2-1-3-19(5-16)31(33)34;22-21(23)9-16(10-24)29(13-21)17(30)11-27-19-5-14-4-15(6-19)8-20(7-14,12-19)28-18-25-2-1-3-26-18/h1-3,5,17-18,20,28-29H,4,6-10,12-15H2;1-3,14-16,27H,4-9,11-13H2,(H,25,26,28)/t17?,18?,20-,22?,23?;14?,15?,16-,19?,20?/m00/s1.
What are the key properties of (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 890.00 g/mol, XLogP of 5.45, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 159739521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).