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HYQCPSTXDPKVPN-UHFFFAOYSA-N

C21H21F3N8O2 — CID 121351661

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CCCC3C4)n[nH]c2n1
InChIInChI=1S/C21H21F3N8O2/c1-11-4-5-13-16(26-11)29-30-17(13)28-20(34)32-12-3-2-8-31(9-12)15-7-6-14(27-18(15)32)19(33)25-10-21(22,23)24/h4-7,12H,2-3,8-10H2,1H3,(H,25,33)(H2,26,28,29,30,34)
InChIKeyHYQCPSTXDPKVPN-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.97
Rot. Bonds3

About HYQCPSTXDPKVPN-UHFFFAOYSA-N

HYQCPSTXDPKVPN-UHFFFAOYSA-N (PubChem CID 121351661) has the molecular formula C21H21F3N8O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound NameHYQCPSTXDPKVPN-UHFFFAOYSA-N
PubChem CID121351661
Molecular FormulaC21H21F3N8O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CCCC3C4)n[nH]c2n1
InChIInChI=1S/C21H21F3N8O2/c1-11-4-5-13-16(26-11)29-30-17(13)28-20(34)32-12-3-2-8-31(9-12)15-7-6-14(27-18(15)32)19(33)25-10-21(22,23)24/h4-7,12H,2-3,8-10H2,1H3,(H,25,33)(H2,26,28,29,30,34)
InChIKeyHYQCPSTXDPKVPN-UHFFFAOYSA-N
XLogP2.97
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of HYQCPSTXDPKVPN-UHFFFAOYSA-N?
The IUPAC name of HYQCPSTXDPKVPN-UHFFFAOYSA-N (CID 121351661) is 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for HYQCPSTXDPKVPN-UHFFFAOYSA-N?
The canonical SMILES for HYQCPSTXDPKVPN-UHFFFAOYSA-N is Cc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CCCC3C4)n[nH]c2n1.
What is the InChIKey of HYQCPSTXDPKVPN-UHFFFAOYSA-N?
The InChIKey is HYQCPSTXDPKVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2/c1-11-4-5-13-16(26-11)29-30-17(13)28-20(34)32-12-3-2-8-31(9-12)15-7-6-14(27-18(15)32)19(33)25-10-21(22,23)24/h4-7,12H,2-3,8-10H2,1H3,(H,25,33)(H2,26,28,29,30,34).
What are the key properties of HYQCPSTXDPKVPN-UHFFFAOYSA-N?
HYQCPSTXDPKVPN-UHFFFAOYSA-N has a molecular weight of 474.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for HYQCPSTXDPKVPN-UHFFFAOYSA-N is sourced from PubChem (CID 121351661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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