(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C16H13ClF3N5O — CID 164548683

IUPAC(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(C(F)(F)F)cn1)N1[C@@H]2CC[C@H]1c1cncnc1C2
InChIInChI=1S/C16H13ClF3N5O/c17-11-4-14(22-6-10(11)16(18,19)20)24-15(26)25-8-1-2-13(25)9-5-21-7-23-12(9)3-8/h4-8,13H,1-3H2,(H,22,24,26)/t8-,13+/m1/s1
InChIKeyXANOICIYNFMTES-OQPBUACISA-N
MW383.76 g/mol
LogP3.84
Rot. Bonds1

About (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 164548683) has the molecular formula C16H13ClF3N5O and a molecular weight of 383.76 g/mol. Its IUPAC name is (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID164548683
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.76 g/mol
Exact Mass383.08
IUPAC Name(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(C(F)(F)F)cn1)N1[C@@H]2CC[C@H]1c1cncnc1C2
InChIInChI=1S/C16H13ClF3N5O/c17-11-4-14(22-6-10(11)16(18,19)20)24-15(26)25-8-1-2-13(25)9-5-21-7-23-12(9)3-8/h4-8,13H,1-3H2,(H,22,24,26)/t8-,13+/m1/s1
InChIKeyXANOICIYNFMTES-OQPBUACISA-N
XLogP3.84
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide with MolForge

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Related Compounds

1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 25033414
[6-(5-Chloro-pyridin-2-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yl]-[(R)-1-(6-trifluoromethyl-pyridin-3-yl)-ethyl]-amine
CID 25033576
4-(3-chloropyridin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)pyridin-2-yl]piperidine-1-carboxamide
CID 57770406
4-(3-chloropyridin-2-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 57770460
6-(4-chloro-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 86305718
1-{4-[6-(4-Trifluoromethyl-pyridin-2-ylamino)-2-(3-trifluoromethyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 86342481
1-{4-[2-((R)-2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685219
1-{3-[2-(3,3-Difluoro-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-2,2-difluoro-ethanone
CID 117685235
(4-Chloro-pyridin-2-yl)-[2-(3,3-difluoro-pyrrolidin-1-yl)-6-piperidin-4-yl-pyrimidin-4-yl]-amine
CID 117685345
1-{4-[2-(3,4-Difluoro-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685554
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369677

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 164548683) is (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is O=C(Nc1cc(Cl)c(C(F)(F)F)cn1)N1[C@@H]2CC[C@H]1c1cncnc1C2.
What is the InChIKey of (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is XANOICIYNFMTES-OQPBUACISA-N. The full InChI is InChI=1S/C16H13ClF3N5O/c17-11-4-14(22-6-10(11)16(18,19)20)24-15(26)25-8-1-2-13(25)9-5-21-7-23-12(9)3-8/h4-8,13H,1-3H2,(H,22,24,26)/t8-,13+/m1/s1.
What are the key properties of (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 383.76 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 164548683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).