(5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C21H19ClFN7O — CID 164600354

IUPAC(5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCc1cc2cc(F)c3c(n2n1)C(C)(C)C[C@@H]3C(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C21H19ClFN7O/c1-11-6-13-8-16(23)17-14(9-21(2,3)18(17)29(13)28-11)20(31)27-12-7-15(22)19(24-10-12)30-25-4-5-26-30/h4-8,10,14H,9H2,1-3H3,(H,27,31)/t14-/m0/s1
InChIKeyGBFPYFWOTMYSMN-AWEZNQCLSA-N
MW439.88 g/mol
LogP3.81
Rot. Bonds3

About (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600354) has the molecular formula C21H19ClFN7O and a molecular weight of 439.88 g/mol. Its IUPAC name is (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600354
Molecular FormulaC21H19ClFN7O
Molecular Weight439.88 g/mol
Exact Mass439.13
IUPAC Name(5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCc1cc2cc(F)c3c(n2n1)C(C)(C)C[C@@H]3C(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C21H19ClFN7O/c1-11-6-13-8-16(23)17-14(9-21(2,3)18(17)29(13)28-11)20(31)27-12-7-15(22)19(24-10-12)30-25-4-5-26-30/h4-8,10,14H,9H2,1-3H3,(H,27,31)/t14-/m0/s1
InChIKeyGBFPYFWOTMYSMN-AWEZNQCLSA-N
XLogP3.81
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600354) is (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is Cc1cc2cc(F)c3c(n2n1)C(C)(C)C[C@@H]3C(=O)Nc1cnc(-n2nccn2)c(Cl)c1.
What is the InChIKey of (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is GBFPYFWOTMYSMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClFN7O/c1-11-6-13-8-16(23)17-14(9-21(2,3)18(17)29(13)28-11)20(31)27-12-7-15(22)19(24-10-12)30-25-4-5-26-30/h4-8,10,14H,9H2,1-3H3,(H,27,31)/t14-/m0/s1.
What are the key properties of (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-7-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).