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CDMLQYAQPHJPAD-UHFFFAOYSA-N

C30H30F2N8O4S — CID 135186614

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

IUPACN-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(N3CCOCC3)CC2)nc1-c1cc2sccc2cc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C30H30F2N8O4S/c31-30(32)44-24-14-19-4-13-45-25(19)15-21(24)27-23(35-29(42)22-16-34-40-6-1-5-33-28(22)40)17-39(36-27)18-26(41)38-7-2-20(3-8-38)37-9-11-43-12-10-37/h1,4-6,13-17,20,30H,2-3,7-12,18H2,(H,35,42)
InChIKeyCDMLQYAQPHJPAD-UHFFFAOYSA-N
MW636.69 g/mol
LogP3.98
Rot. Bonds8

About CDMLQYAQPHJPAD-UHFFFAOYSA-N

CDMLQYAQPHJPAD-UHFFFAOYSA-N (PubChem CID 135186614) has the molecular formula C30H30F2N8O4S and a molecular weight of 636.69 g/mol. Its IUPAC name is N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameCDMLQYAQPHJPAD-UHFFFAOYSA-N
PubChem CID135186614
Molecular FormulaC30H30F2N8O4S
Molecular Weight636.69 g/mol
Exact Mass636.21
IUPAC NameN-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(N3CCOCC3)CC2)nc1-c1cc2sccc2cc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C30H30F2N8O4S/c31-30(32)44-24-14-19-4-13-45-25(19)15-21(24)27-23(35-29(42)22-16-34-40-6-1-5-33-28(22)40)17-39(36-27)18-26(41)38-7-2-20(3-8-38)37-9-11-43-12-10-37/h1,4-6,13-17,20,30H,2-3,7-12,18H2,(H,35,42)
InChIKeyCDMLQYAQPHJPAD-UHFFFAOYSA-N
XLogP3.98
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CDMLQYAQPHJPAD-UHFFFAOYSA-N?
The IUPAC name of CDMLQYAQPHJPAD-UHFFFAOYSA-N (CID 135186614) is N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for CDMLQYAQPHJPAD-UHFFFAOYSA-N?
The canonical SMILES for CDMLQYAQPHJPAD-UHFFFAOYSA-N is O=C(Nc1cn(CC(=O)N2CCC(N3CCOCC3)CC2)nc1-c1cc2sccc2cc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of CDMLQYAQPHJPAD-UHFFFAOYSA-N?
The InChIKey is CDMLQYAQPHJPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O4S/c31-30(32)44-24-14-19-4-13-45-25(19)15-21(24)27-23(35-29(42)22-16-34-40-6-1-5-33-28(22)40)17-39(36-27)18-26(41)38-7-2-20(3-8-38)37-9-11-43-12-10-37/h1,4-6,13-17,20,30H,2-3,7-12,18H2,(H,35,42).
What are the key properties of CDMLQYAQPHJPAD-UHFFFAOYSA-N?
CDMLQYAQPHJPAD-UHFFFAOYSA-N has a molecular weight of 636.69 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CDMLQYAQPHJPAD-UHFFFAOYSA-N is sourced from PubChem (CID 135186614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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