(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C16H13F2N5O3 — CID 121352453

IUPAC(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1
InChIInChI=1S/C16H13F2N5O3/c17-8-5-10(18)13(19-6-8)21-16(26)23-9-3-4-22(7-9)12-2-1-11(15(24)25)20-14(12)23/h1-2,5-6,9H,3-4,7H2,(H,24,25)(H,19,21,26)/t9-/m0/s1
InChIKeyVAXSPTFWBWCRCU-VIFPVBQESA-N
MW361.31 g/mol
LogP2.08
Rot. Bonds2

About (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 121352453) has the molecular formula C16H13F2N5O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID121352453
Molecular FormulaC16H13F2N5O3
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1
InChIInChI=1S/C16H13F2N5O3/c17-8-5-10(18)13(19-6-8)21-16(26)23-9-3-4-22(7-9)12-2-1-11(15(24)25)20-14(12)23/h1-2,5-6,9H,3-4,7H2,(H,24,25)(H,19,21,26)/t9-/m0/s1
InChIKeyVAXSPTFWBWCRCU-VIFPVBQESA-N
XLogP2.08
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 121352453) is (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1.
What is the InChIKey of (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is VAXSPTFWBWCRCU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13F2N5O3/c17-8-5-10(18)13(19-6-8)21-16(26)23-9-3-4-22(7-9)12-2-1-11(15(24)25)20-14(12)23/h1-2,5-6,9H,3-4,7H2,(H,24,25)(H,19,21,26)/t9-/m0/s1.
What are the key properties of (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 361.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 121352453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).