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

C31H28F3N7O — CID 46883719

IUPACN-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N7O/c32-31(33,34)24-7-3-6-23(17-24)30(42)38-25-8-4-5-22(18-25)27-10-12-37-29-20-26(39-41(27)29)21-9-11-35-28(19-21)36-13-16-40-14-1-2-15-40/h3-12,17-20H,1-2,13-16H2,(H,35,36)(H,38,42)
InChIKeyIQTMKKLAPIHCBO-UHFFFAOYSA-N
MW571.61 g/mol
LogP6.24
Rot. Bonds8

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

N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46883719) has the molecular formula C31H28F3N7O and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46883719
Molecular FormulaC31H28F3N7O
Molecular Weight571.61 g/mol
Exact Mass571.23
IUPAC NameN-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28F3N7O/c32-31(33,34)24-7-3-6-23(17-24)30(42)38-25-8-4-5-22(18-25)27-10-12-37-29-20-26(39-41(27)29)21-9-11-35-28(19-21)36-13-16-40-14-1-2-15-40/h3-12,17-20H,1-2,13-16H2,(H,35,36)(H,38,42)
InChIKeyIQTMKKLAPIHCBO-UHFFFAOYSA-N
XLogP6.24
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46883719) is N-[3-[2-[2-(2-pyrrolidin-1-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-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IQTMKKLAPIHCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O/c32-31(33,34)24-7-3-6-23(17-24)30(42)38-25-8-4-5-22(18-25)27-10-12-37-29-20-26(39-41(27)29)21-9-11-35-28(19-21)36-13-16-40-14-1-2-15-40/h3-12,17-20H,1-2,13-16H2,(H,35,36)(H,38,42).
What are the key properties of N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 571.61 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46883719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).