N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide

C20H31F2N5O3 — CID 24996023

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)NCC(C)(C)CO2)C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H31F2N5O3/c1-17(2)12-24-20(30-13-17)6-8-27(9-7-20)16(29)25-14(10-18(3,21)22)15(28)26-19(11-23)4-5-19/h14,24H,4-10,12-13H2,1-3H3,(H,25,29)(H,26,28)/t14-/m0/s1
InChIKeyQVEPUJVWVMPMMN-AWEZNQCLSA-N
MW427.50 g/mol
LogP1.72
Rot. Bonds5

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 24996023) has the molecular formula C20H31F2N5O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide
PubChem CID24996023
Molecular FormulaC20H31F2N5O3
Molecular Weight427.50 g/mol
Exact Mass427.24
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)NCC(C)(C)CO2)C(=O)NC1(C#N)CC1
InChIInChI=1S/C20H31F2N5O3/c1-17(2)12-24-20(30-13-17)6-8-27(9-7-20)16(29)25-14(10-18(3,21)22)15(28)26-19(11-23)4-5-19/h14,24H,4-10,12-13H2,1-3H3,(H,25,29)(H,26,28)/t14-/m0/s1
InChIKeyQVEPUJVWVMPMMN-AWEZNQCLSA-N
XLogP1.72
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide (CID 24996023) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)NCC(C)(C)CO2)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is QVEPUJVWVMPMMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H31F2N5O3/c1-17(2)12-24-20(30-13-17)6-8-27(9-7-20)16(29)25-14(10-18(3,21)22)15(28)26-19(11-23)4-5-19/h14,24H,4-10,12-13H2,1-3H3,(H,25,29)(H,26,28)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3,3-dimethyl-1-oxa-5,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 24996023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).