N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H26F3N5O2 — CID 46879877

IUPACN-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N5O2/c30-29(31,32)24-9-4-8-22(18-24)28(38)35-25-10-5-7-21(19-25)26-11-12-33-27-23(20-34-37(26)27)6-2-1-3-13-36-14-16-39-17-15-36/h4-5,7-12,18-20H,1,3,13-17H2,(H,35,38)
InChIKeySOWMPGHFKGHWIR-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.13
Rot. Bonds6

About N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46879877) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46879877
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC NameN-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N5O2/c30-29(31,32)24-9-4-8-22(18-24)28(38)35-25-10-5-7-21(19-25)26-11-12-33-27-23(20-34-37(26)27)6-2-1-3-13-36-14-16-39-17-15-36/h4-5,7-12,18-20H,1,3,13-17H2,(H,35,38)
InChIKeySOWMPGHFKGHWIR-UHFFFAOYSA-N
XLogP5.13
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46879877) is N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SOWMPGHFKGHWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c30-29(31,32)24-9-4-8-22(18-24)28(38)35-25-10-5-7-21(19-25)26-11-12-33-27-23(20-34-37(26)27)6-2-1-3-13-36-14-16-39-17-15-36/h4-5,7-12,18-20H,1,3,13-17H2,(H,35,38).
What are the key properties of N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(5-morpholin-4-ylpent-1-ynyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46879877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).