N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C31H28F3N7O2 — CID 46883717

IUPACN-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N7O2/c32-31(33,34)24-5-1-4-23(17-24)30(42)38-25-6-2-3-22(18-25)27-8-10-37-29-20-26(39-41(27)29)21-7-9-35-28(19-21)36-11-12-40-13-15-43-16-14-40/h1-10,17-20H,11-16H2,(H,35,36)(H,38,42)
InChIKeyISCYINUUKSFOIW-UHFFFAOYSA-N
MW587.61 g/mol
LogP5.47
Rot. Bonds8

About N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46883717) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46883717
Molecular FormulaC31H28F3N7O2
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC NameN-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N7O2/c32-31(33,34)24-5-1-4-23(17-24)30(42)38-25-6-2-3-22(18-25)27-8-10-37-29-20-26(39-41(27)29)21-7-9-35-28(19-21)36-11-12-40-13-15-43-16-14-40/h1-10,17-20H,11-16H2,(H,35,36)(H,38,42)
InChIKeyISCYINUUKSFOIW-UHFFFAOYSA-N
XLogP5.47
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46883717) is N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ISCYINUUKSFOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c32-31(33,34)24-5-1-4-23(17-24)30(42)38-25-6-2-3-22(18-25)27-8-10-37-29-20-26(39-41(27)29)21-7-9-35-28(19-21)36-11-12-40-13-15-43-16-14-40/h1-10,17-20H,11-16H2,(H,35,36)(H,38,42).
What are the key properties of N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 587.61 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46883717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).