methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate

C21H21F3N6O4 — CID 121358116

IUPACmethyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C21H21F3N6O4/c1-11(21(22,23)24)26-18(31)14-3-4-15-17(27-14)30(13-6-8-29(15)10-13)20(33)28-16-9-12(5-7-25-16)19(32)34-2/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,26,31)(H,25,28,33)/t11-,13+/m1/s1
InChIKeyAOXSRMBKDTUMBY-YPMHNXCESA-N
MW478.43 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate

methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 121358116) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
PubChem CID121358116
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Namemethyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C21H21F3N6O4/c1-11(21(22,23)24)26-18(31)14-3-4-15-17(27-14)30(13-6-8-29(15)10-13)20(33)28-16-9-12(5-7-25-16)19(32)34-2/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,26,31)(H,25,28,33)/t11-,13+/m1/s1
InChIKeyAOXSRMBKDTUMBY-YPMHNXCESA-N
XLogP2.57
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate (CID 121358116) is methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate is COC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
The InChIKey is AOXSRMBKDTUMBY-YPMHNXCESA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-11(21(22,23)24)26-18(31)14-3-4-15-17(27-14)30(13-6-8-29(15)10-13)20(33)28-16-9-12(5-7-25-16)19(32)34-2/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,26,31)(H,25,28,33)/t11-,13+/m1/s1.
What are the key properties of methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?
methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 121358116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).