(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C25H26F3N7O4 — CID 121351810

IUPAC(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1nccc(OCC(O)CO)n1
InChIInChI=1S/C25H26F3N7O4/c1-14-20-22(32-21(30-14)15-4-2-5-16(10-15)25(26,27)28)35(17-6-3-9-34(20)11-17)24(38)33-23-29-8-7-19(31-23)39-13-18(37)12-36/h2,4-5,7-8,10,17-18,36-37H,3,6,9,11-13H2,1H3,(H,29,31,33,38)/t17-,18?/m0/s1
InChIKeyJUKXHQIIEGELMG-ZENAZSQFSA-N
MW545.52 g/mol
LogP3.01
Rot. Bonds6

About (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121351810) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
PubChem CID121351810
Molecular FormulaC25H26F3N7O4
Molecular Weight545.52 g/mol
Exact Mass545.20
IUPAC Name(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1nccc(OCC(O)CO)n1
InChIInChI=1S/C25H26F3N7O4/c1-14-20-22(32-21(30-14)15-4-2-5-16(10-15)25(26,27)28)35(17-6-3-9-34(20)11-17)24(38)33-23-29-8-7-19(31-23)39-13-18(37)12-36/h2,4-5,7-8,10,17-18,36-37H,3,6,9,11-13H2,1H3,(H,29,31,33,38)/t17-,18?/m0/s1
InChIKeyJUKXHQIIEGELMG-ZENAZSQFSA-N
XLogP3.01
TPSA136.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121359377
(9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 135370686
(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121359414
4-chloro-N-[4-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121359116
N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 162597955
(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 135370888
(9S)-N-[5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 135370645
N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 140938780
N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 140938724
N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 140938766
(9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 135370488
(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351646

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121351810) is (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1nccc(OCC(O)CO)n1.
What is the InChIKey of (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is JUKXHQIIEGELMG-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c1-14-20-22(32-21(30-14)15-4-2-5-16(10-15)25(26,27)28)35(17-6-3-9-34(20)11-17)24(38)33-23-29-8-7-19(31-23)39-13-18(37)12-36/h2,4-5,7-8,10,17-18,36-37H,3,6,9,11-13H2,1H3,(H,29,31,33,38)/t17-,18?/m0/s1.
What are the key properties of (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
(9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).