(2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide

C18H17FN4O — CID 175899332

IUPAC(2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide
SMILESN#CC1(NC(=O)[C@@H](N)CC2(F)CC2)Cc2cccc3cncc1c23
InChIInChI=1S/C18H17FN4O/c19-17(4-5-17)7-14(21)16(24)23-18(10-20)6-11-2-1-3-12-8-22-9-13(18)15(11)12/h1-3,8-9,14H,4-7,21H2,(H,23,24)/t14-,18?/m0/s1
InChIKeyUBLVAMSIYWHLAF-PIVQAISJSA-N
MW324.36 g/mol
LogP1.85
Rot. Bonds4

About (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide

(2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide (PubChem CID 175899332) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide
PubChem CID175899332
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name(2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide
SMILESN#CC1(NC(=O)[C@@H](N)CC2(F)CC2)Cc2cccc3cncc1c23
InChIInChI=1S/C18H17FN4O/c19-17(4-5-17)7-14(21)16(24)23-18(10-20)6-11-2-1-3-12-8-22-9-13(18)15(11)12/h1-3,8-9,14H,4-7,21H2,(H,23,24)/t14-,18?/m0/s1
InChIKeyUBLVAMSIYWHLAF-PIVQAISJSA-N
XLogP1.85
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide with MolForge

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Related Compounds

N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide
CID 167521358
N-[1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-fluoro-2,3-dihydro-1H-indole-2-carboxamide
CID 167522247
N-[1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167522390
tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
CID 167522494
(2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
CID 167522871
N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167522885
N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 171567085
N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
CID 174283770
(2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
CID 175899224
1-amino-N-[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]-2-cyclopropylcyclopropane-1-carboxamide
CID 175899276
(1R,2S,5S)-N-[cyano-(5-methylisoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899427
tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
CID 175899440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide (CID 175899332) is (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide is N#CC1(NC(=O)[C@@H](N)CC2(F)CC2)Cc2cccc3cncc1c23.
What is the InChIKey of (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide?
The InChIKey is UBLVAMSIYWHLAF-PIVQAISJSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-17(4-5-17)7-14(21)16(24)23-18(10-20)6-11-2-1-3-12-8-22-9-13(18)15(11)12/h1-3,8-9,14H,4-7,21H2,(H,23,24)/t14-,18?/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide?
(2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide has a molecular weight of 324.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide is sourced from PubChem (CID 175899332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).