(9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C20H20F2N6O2 — CID 118107134

IUPAC(9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)N1CCC(F)(F)C1
InChIInChI=1S/C20H20F2N6O2/c21-20(22)7-10-27(12-20)18(29)14-4-5-15-17(24-14)28(13-6-9-26(15)11-13)19(30)25-16-3-1-2-8-23-16/h1-5,8,13H,6-7,9-12H2,(H,23,25,30)/t13-/m0/s1
InChIKeyANHLWXYWADLNNK-ZDUSSCGKSA-N
MW414.42 g/mol
LogP2.59
Rot. Bonds2

About (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107134) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107134
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name(9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)N1CCC(F)(F)C1
InChIInChI=1S/C20H20F2N6O2/c21-20(22)7-10-27(12-20)18(29)14-4-5-15-17(24-14)28(13-6-9-26(15)11-13)19(30)25-16-3-1-2-8-23-16/h1-5,8,13H,6-7,9-12H2,(H,23,25,30)/t13-/m0/s1
InChIKeyANHLWXYWADLNNK-ZDUSSCGKSA-N
XLogP2.59
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107134) is (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)N1CCC(F)(F)C1.
What is the InChIKey of (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ANHLWXYWADLNNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c21-20(22)7-10-27(12-20)18(29)14-4-5-15-17(24-14)28(13-6-9-26(15)11-13)19(30)25-16-3-1-2-8-23-16/h1-5,8,13H,6-7,9-12H2,(H,23,25,30)/t13-/m0/s1.
What are the key properties of (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).