N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride

C20H23ClF3N7O — CID 140675822

IUPACN-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccncn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC1C2
InChIInChI=1S/C20H22F3N7O.ClH/c21-20(22,23)13-2-1-8-29(10-13)17-4-3-15-18(27-17)30(14-6-9-28(15)11-14)19(31)26-16-5-7-24-12-25-16;/h3-5,7,12-14H,1-2,6,8-11H2,(H,24,25,26,31);1H
InChIKeyWGNGRKAVNZMXRI-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.70
Rot. Bonds2

About N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride

N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride (PubChem CID 140675822) has the molecular formula C20H23ClF3N7O and a molecular weight of 469.90 g/mol. Its IUPAC name is N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride
PubChem CID140675822
Molecular FormulaC20H23ClF3N7O
Molecular Weight469.90 g/mol
Exact Mass469.16
IUPAC NameN-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccncn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC1C2
InChIInChI=1S/C20H22F3N7O.ClH/c21-20(22,23)13-2-1-8-29(10-13)17-4-3-15-18(27-17)30(14-6-9-28(15)11-14)19(31)26-16-5-7-24-12-25-16;/h3-5,7,12-14H,1-2,6,8-11H2,(H,24,25,26,31);1H
InChIKeyWGNGRKAVNZMXRI-UHFFFAOYSA-N
XLogP3.70
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride with MolForge

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Related Compounds

8-cyclopentyl-6-fluoro-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330265
4-amino-1-[[6-(2-piperidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56669090
6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 25070826
6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one
CID 25070827
6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25070828
8-cyclopentyl-6-fluoro-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one hydrochloride
CID 10216906
oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 56650541
2-(2-propan-2-ylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]-N-[6-(trifluoromethyl)pyridin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972749
2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-N-[6-(trifluoromethyl)pyridin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972765
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(pyridin-3-yl)piperazine-1-carboxamide
CID 117871888
US9663526, Example 48
CID 118878131
US9663526, Example 26
CID 118878150

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride?
The IUPAC name of N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride (CID 140675822) is N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride.
What is the SMILES notation for N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride?
The canonical SMILES for N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride is Cl.O=C(Nc1ccncn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CCC1C2.
What is the InChIKey of N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride?
The InChIKey is WGNGRKAVNZMXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O.ClH/c21-20(22,23)13-2-1-8-29(10-13)17-4-3-15-18(27-17)30(14-6-9-28(15)11-14)19(31)26-16-5-7-24-12-25-16;/h3-5,7,12-14H,1-2,6,8-11H2,(H,24,25,26,31);1H.
What are the key properties of N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride?
N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride has a molecular weight of 469.90 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride is sourced from PubChem (CID 140675822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).