(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide

C18H20FN7O — CID 1448108

IUPAC(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide
SMILESCc1nc(N2CCC[C@@H](C(N)=O)C2)c2nnn(Cc3ccccc3F)c2n1
InChIInChI=1S/C18H20FN7O/c1-11-21-17(25-8-4-6-13(9-25)16(20)27)15-18(22-11)26(24-23-15)10-12-5-2-3-7-14(12)19/h2-3,5,7,13H,4,6,8-10H2,1H3,(H2,20,27)/t13-/m1/s1
InChIKeyUUJJKMCINVMACP-CYBMUJFWSA-N
MW369.40 g/mol
LogP1.42
Rot. Bonds4

About (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide

(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide (PubChem CID 1448108) has the molecular formula C18H20FN7O and a molecular weight of 369.40 g/mol. Its IUPAC name is (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide
PubChem CID1448108
Molecular FormulaC18H20FN7O
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide
SMILESCc1nc(N2CCC[C@@H](C(N)=O)C2)c2nnn(Cc3ccccc3F)c2n1
InChIInChI=1S/C18H20FN7O/c1-11-21-17(25-8-4-6-13(9-25)16(20)27)15-18(22-11)26(24-23-15)10-12-5-2-3-7-14(12)19/h2-3,5,7,13H,4,6,8-10H2,1H3,(H2,20,27)/t13-/m1/s1
InChIKeyUUJJKMCINVMACP-CYBMUJFWSA-N
XLogP1.42
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 90446387
(3S)-1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]piperidine-3-carboxamide
CID 94531394
1-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 110219431
1-(2,6-diethylphenyl)piperidine-3-carboxamide
CID 117008267
7-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 1447154
(3S)-1-(5-fluoroquinazolin-4-yl)piperidine-3-carboxamide
CID 94519630
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172900683
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661
(3S)-N-[(2-fluorophenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
CID 95114585
1-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 117008259
3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136822639
1-[(2-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 66899395

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide (CID 1448108) is (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide is Cc1nc(N2CCC[C@@H](C(N)=O)C2)c2nnn(Cc3ccccc3F)c2n1.
What is the InChIKey of (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide?
The InChIKey is UUJJKMCINVMACP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20FN7O/c1-11-21-17(25-8-4-6-13(9-25)16(20)27)15-18(22-11)26(24-23-15)10-12-5-2-3-7-14(12)19/h2-3,5,7,13H,4,6,8-10H2,1H3,(H2,20,27)/t13-/m1/s1.
What are the key properties of (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide?
(3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[(2-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]piperidine-3-carboxamide is sourced from PubChem (CID 1448108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).