(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C19H25FN4O — CID 124742932

IUPAC(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCC(C)N1[C@H]2CC[C@H]1CN(C(=O)NCc1cc(C#N)ccc1F)CC2
InChIInChI=1S/C19H25FN4O/c1-13(2)24-16-4-5-17(24)12-23(8-7-16)19(25)22-11-15-9-14(10-21)3-6-18(15)20/h3,6,9,13,16-17H,4-5,7-8,11-12H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyYKCDNKHJYXCNRD-IRXDYDNUSA-N
MW344.43 g/mol
LogP2.85
Rot. Bonds3

About (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 124742932) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID124742932
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCC(C)N1[C@H]2CC[C@H]1CN(C(=O)NCc1cc(C#N)ccc1F)CC2
InChIInChI=1S/C19H25FN4O/c1-13(2)24-16-4-5-17(24)12-23(8-7-16)19(25)22-11-15-9-14(10-21)3-6-18(15)20/h3,6,9,13,16-17H,4-5,7-8,11-12H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyYKCDNKHJYXCNRD-IRXDYDNUSA-N
XLogP2.85
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide with MolForge

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Related Compounds

N-[[2-(hydroxymethyl)phenyl]methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71868412
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
CID 75426477
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078495
N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155949818
N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 91652600
4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 60855431
N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75502037
N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide
CID 111992031
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301
tert-butyl N-[1-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111994495
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 124742932) is (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CC(C)N1[C@H]2CC[C@H]1CN(C(=O)NCc1cc(C#N)ccc1F)CC2.
What is the InChIKey of (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is YKCDNKHJYXCNRD-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-13(2)24-16-4-5-17(24)12-23(8-7-16)19(25)22-11-15-9-14(10-21)3-6-18(15)20/h3,6,9,13,16-17H,4-5,7-8,11-12H2,1-2H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 344.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 124742932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).