(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

C23H28F3N7O5 — CID 135370739

IUPAC(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1nc(C(=O)N[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1
InChIInChI=1S/C23H28F3N7O5/c1-12-18-20(31-19(28-12)21(36)29-13(2)23(24,25)26)33(14-4-3-7-32(18)9-14)22(37)30-17-8-16(5-6-27-17)38-11-15(35)10-34/h5-6,8,13-15,34-35H,3-4,7,9-11H2,1-2H3,(H,29,36)(H,27,30,37)/t13-,14+,15-/m1/s1
InChIKeyYMSNFEVPQGORPL-QLFBSQMISA-N
MW539.52 g/mol
LogP1.61
Rot. Bonds7

About (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide

(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 135370739) has the molecular formula C23H28F3N7O5 and a molecular weight of 539.52 g/mol. Its IUPAC name is (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
PubChem CID135370739
Molecular FormulaC23H28F3N7O5
Molecular Weight539.52 g/mol
Exact Mass539.21
IUPAC Name(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1nc(C(=O)N[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1
InChIInChI=1S/C23H28F3N7O5/c1-12-18-20(31-19(28-12)21(36)29-13(2)23(24,25)26)33(14-4-3-7-32(18)9-14)22(37)30-17-8-16(5-6-27-17)38-11-15(35)10-34/h5-6,8,13-15,34-35H,3-4,7,9-11H2,1-2H3,(H,29,36)(H,27,30,37)/t13-,14+,15-/m1/s1
InChIKeyYMSNFEVPQGORPL-QLFBSQMISA-N
XLogP1.61
TPSA153.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 135370739) is (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is Cc1nc(C(=O)N[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1.
What is the InChIKey of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is YMSNFEVPQGORPL-QLFBSQMISA-N. The full InChI is InChI=1S/C23H28F3N7O5/c1-12-18-20(31-19(28-12)21(36)29-13(2)23(24,25)26)33(14-4-3-7-32(18)9-14)22(37)30-17-8-16(5-6-27-17)38-11-15(35)10-34/h5-6,8,13-15,34-35H,3-4,7,9-11H2,1-2H3,(H,29,36)(H,27,30,37)/t13-,14+,15-/m1/s1.
What are the key properties of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 539.52 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 135370739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).