(9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H21F4N5O2 — CID 157340367

IUPAC(9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)ncc1F
InChIInChI=1S/C21H21F4N5O2/c1-11-7-18(26-9-14(11)22)28-20(32)30-13-5-6-29(10-13)16-4-3-15(27-19(16)30)17(31)8-12(2)21(23,24)25/h3-4,7,9,12-13H,5-6,8,10H2,1-2H3,(H,26,28,32)/t12-,13-/m0/s1
InChIKeyYDUACKUBQQESDI-STQMWFEESA-N
MW451.42 g/mol
LogP4.33
Rot. Bonds4

About (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157340367) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID157340367
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name(9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)ncc1F
InChIInChI=1S/C21H21F4N5O2/c1-11-7-18(26-9-14(11)22)28-20(32)30-13-5-6-29(10-13)16-4-3-15(27-19(16)30)17(31)8-12(2)21(23,24)25/h3-4,7,9,12-13H,5-6,8,10H2,1-2H3,(H,26,28,32)/t12-,13-/m0/s1
InChIKeyYDUACKUBQQESDI-STQMWFEESA-N
XLogP4.33
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Telcagepant
CID 11319053
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11387595
N-[(3R,6S)-1-(2,2-difluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11284233
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 24993483
(2-amino-3-pyridinyl)-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-2-pyridinyl]methanone
CID 24993785
(S)-(2-aminopyridin-3-yl)(6-(3-isobutylpiperazin-1-yl)-3-(trifluoromethyl)pyridin-2-yl)methanone
CID 24995659
(2-amino-3-pyridinyl)-[6-[(3R)-3-propan-2-ylpiperazin-1-yl]-2-pyridinyl]methanone
CID 57690486
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-propyl-2-pyridinyl]methanone
CID 57690510
(2-amino-3-pyridinyl)-[4-methyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 58367655
6-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540077
7-formyl-N-(5-(trifluoromethyl)pyridin-2-yl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide
CID 118036250
US9834554, Example 38
CID 122679660

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157340367) is (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)ncc1F.
What is the InChIKey of (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is YDUACKUBQQESDI-STQMWFEESA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-11-7-18(26-9-14(11)22)28-20(32)30-13-5-6-29(10-13)16-4-3-15(27-19(16)30)17(31)8-12(2)21(23,24)25/h3-4,7,9,12-13H,5-6,8,10H2,1-2H3,(H,26,28,32)/t12-,13-/m0/s1.
What are the key properties of (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-fluoro-4-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157340367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).