N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide

C20H29F2N5O3 — CID 123740803

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCCCN1CCCC2(C=C(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(C#N)CC3)NO2)C1
InChIInChI=1S/C20H29F2N5O3/c1-3-8-27-9-4-5-20(13-27)11-15(26-30-20)16(28)24-14(10-18(2,21)22)17(29)25-19(12-23)6-7-19/h11,14,26H,3-10,13H2,1-2H3,(H,24,28)(H,25,29)/t14-,20?/m0/s1
InChIKeyYIAIECYKEBFHAI-PVCZSOGJSA-N
MW425.48 g/mol
LogP1.35
Rot. Bonds8

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 123740803) has the molecular formula C20H29F2N5O3 and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID123740803
Molecular FormulaC20H29F2N5O3
Molecular Weight425.48 g/mol
Exact Mass425.22
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCCCN1CCCC2(C=C(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(C#N)CC3)NO2)C1
InChIInChI=1S/C20H29F2N5O3/c1-3-8-27-9-4-5-20(13-27)11-15(26-30-20)16(28)24-14(10-18(2,21)22)17(29)25-19(12-23)6-7-19/h11,14,26H,3-10,13H2,1-2H3,(H,24,28)(H,25,29)/t14-,20?/m0/s1
InChIKeyYIAIECYKEBFHAI-PVCZSOGJSA-N
XLogP1.35
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide
CID 24996988
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-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 22260467
(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
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
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
(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-(1-oxa-4-azaspiro[4.5]decan-4-yl)pentanamide
CID 150190687
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide
CID 135542993
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
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide;molecular hydrogen
CID 158031134

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 123740803) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide is CCCN1CCCC2(C=C(C(=O)N[C@@H](CC(C)(F)F)C(=O)NC3(C#N)CC3)NO2)C1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is YIAIECYKEBFHAI-PVCZSOGJSA-N. The full InChI is InChI=1S/C20H29F2N5O3/c1-3-8-27-9-4-5-20(13-27)11-15(26-30-20)16(28)24-14(10-18(2,21)22)17(29)25-19(12-23)6-7-19/h11,14,26H,3-10,13H2,1-2H3,(H,24,28)(H,25,29)/t14-,20?/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-propyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 123740803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).