(2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

C27H35F4N5O4 — CID 162621494

IUPAC(2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESN#CC1(NC(=O)[C@@H](N)CCC(F)(F)c2ccccc2OC(F)F)CC1.O=C(O)N1CC2(CCN(C3CC3)CC2)C1
InChIInChI=1S/C16H17F4N3O2.C11H18N2O2/c17-14(18)25-12-4-2-1-3-10(12)16(19,20)6-5-11(22)13(24)23-15(9-21)7-8-15;14-10(15)13-7-11(8-13)3-5-12(6-4-11)9-1-2-9/h1-4,11,14H,5-8,22H2,(H,23,24);9H,1-8H2,(H,14,15)/t11-;/m0./s1
InChIKeyLXIFGUJMTBQHEX-MERQFXBCSA-N
MW569.60 g/mol
LogP3.88
Rot. Bonds9

About (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

(2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 162621494) has the molecular formula C27H35F4N5O4 and a molecular weight of 569.60 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
PubChem CID162621494
Molecular FormulaC27H35F4N5O4
Molecular Weight569.60 g/mol
Exact Mass569.26
IUPAC Name(2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
SMILESN#CC1(NC(=O)[C@@H](N)CCC(F)(F)c2ccccc2OC(F)F)CC1.O=C(O)N1CC2(CCN(C3CC3)CC2)C1
InChIInChI=1S/C16H17F4N3O2.C11H18N2O2/c17-14(18)25-12-4-2-1-3-10(12)16(19,20)6-5-11(22)13(24)23-15(9-21)7-8-15;14-10(15)13-7-11(8-13)3-5-12(6-4-11)9-1-2-9/h1-4,11,14H,5-8,22H2,(H,23,24);9H,1-8H2,(H,14,15)/t11-;/m0./s1
InChIKeyLXIFGUJMTBQHEX-MERQFXBCSA-N
XLogP3.88
TPSA131.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (CID 162621494) is (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is N#CC1(NC(=O)[C@@H](N)CCC(F)(F)c2ccccc2OC(F)F)CC1.O=C(O)N1CC2(CCN(C3CC3)CC2)C1.
What is the InChIKey of (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is LXIFGUJMTBQHEX-MERQFXBCSA-N. The full InChI is InChI=1S/C16H17F4N3O2.C11H18N2O2/c17-14(18)25-12-4-2-1-3-10(12)16(19,20)6-5-11(22)13(24)23-15(9-21)7-8-15;14-10(15)13-7-11(8-13)3-5-12(6-4-11)9-1-2-9/h1-4,11,14H,5-8,22H2,(H,23,24);9H,1-8H2,(H,14,15)/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?
(2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 569.60 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-cyanocyclopropyl)-5-[2-(difluoromethoxy)phenyl]-5,5-difluoropentanamide;7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 162621494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).