2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C22H32F2N4O4 — CID 76654382

IUPAC2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCC(F)(F)CC(NC(=O)N1CCC2(CCC(CC(=O)O)CC2)CC1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H32F2N4O4/c1-20(23,24)13-16(18(31)27-22(14-25)6-7-22)26-19(32)28-10-8-21(9-11-28)4-2-15(3-5-21)12-17(29)30/h15-16H,2-13H2,1H3,(H,26,32)(H,27,31)(H,29,30)
InChIKeyLNMCYFCNYCFWEL-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.03
Rot. Bonds7

About 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 76654382) has the molecular formula C22H32F2N4O4 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID76654382
Molecular FormulaC22H32F2N4O4
Molecular Weight454.52 g/mol
Exact Mass454.24
IUPAC Name2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCC(F)(F)CC(NC(=O)N1CCC2(CCC(CC(=O)O)CC2)CC1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H32F2N4O4/c1-20(23,24)13-16(18(31)27-22(14-25)6-7-22)26-19(32)28-10-8-21(9-11-28)4-2-15(3-5-21)12-17(29)30/h15-16H,2-13H2,1H3,(H,26,32)(H,27,31)(H,29,30)
InChIKeyLNMCYFCNYCFWEL-UHFFFAOYSA-N
XLogP3.03
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-8-azaspiro[4.5]decane-8-carboxamide
CID 23624314
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 24992541
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 76654316
N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 76654308
N-[1-[(1-cyanocyclopropyl)amino]-5-cyclopropyl-4,4-difluoro-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654390
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide
CID 24996988
N-[1-[[4-cyano-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 86585198
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-5-(4-fluorophenyl)-1-oxopentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654348
(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate
CID 90811001
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 76654375
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 70308891

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 76654382) is 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is CC(F)(F)CC(NC(=O)N1CCC2(CCC(CC(=O)O)CC2)CC1)C(=O)NC1(C#N)CC1.
What is the InChIKey of 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is LNMCYFCNYCFWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O4/c1-20(23,24)13-16(18(31)27-22(14-25)6-7-22)26-19(32)28-10-8-21(9-11-28)4-2-15(3-5-21)12-17(29)30/h15-16H,2-13H2,1H3,(H,26,32)(H,27,31)(H,29,30).
What are the key properties of 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 454.52 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 76654382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).