(2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide

C22H22N8O2 — CID 126699955

IUPAC(2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cn1)n3CCCO2
InChIInChI=1S/C22H22N8O2/c23-20(31)17-3-1-6-29(17)14-9-16-19-18(10-14)32-8-2-7-30(19)22(27-16)15-5-4-13(11-24-15)21-25-12-26-28-21/h4-5,9-12,17H,1-3,6-8H2,(H2,23,31)(H,25,26,28)/t17-/m0/s1
InChIKeyCIPSZCNHHJRTQQ-KRWDZBQOSA-N
MW430.47 g/mol
LogP2.12
Rot. Bonds4

About (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide (PubChem CID 126699955) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
PubChem CID126699955
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name(2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cn1)n3CCCO2
InChIInChI=1S/C22H22N8O2/c23-20(31)17-3-1-6-29(17)14-9-16-19-18(10-14)32-8-2-7-30(19)22(27-16)15-5-4-13(11-24-15)21-25-12-26-28-21/h4-5,9-12,17H,1-3,6-8H2,(H2,23,31)(H,25,26,28)/t17-/m0/s1
InChIKeyCIPSZCNHHJRTQQ-KRWDZBQOSA-N
XLogP2.12
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide (CID 126699955) is (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cn1)n3CCCO2.
What is the InChIKey of (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is CIPSZCNHHJRTQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N8O2/c23-20(31)17-3-1-6-29(17)14-9-16-19-18(10-14)32-8-2-7-30(19)22(27-16)15-5-4-13(11-24-15)21-25-12-26-28-21/h4-5,9-12,17H,1-3,6-8H2,(H2,23,31)(H,25,26,28)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126699955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).