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

C31H26F3N5O — CID 46880105

IUPACN-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(-c4ccc(CN5CCCC5)cc4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H26F3N5O/c32-31(33,34)25-7-3-6-24(17-25)30(40)37-26-8-4-5-23(18-26)28-13-14-35-29-27(19-36-39(28)29)22-11-9-21(10-12-22)20-38-15-1-2-16-38/h3-14,17-19H,1-2,15-16,20H2,(H,37,40)
InChIKeyAPMUVXPIJNPXQE-UHFFFAOYSA-N
MW541.58 g/mol
LogP6.93
Rot. Bonds6

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

N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880105) has the molecular formula C31H26F3N5O and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880105
Molecular FormulaC31H26F3N5O
Molecular Weight541.58 g/mol
Exact Mass541.21
IUPAC NameN-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(-c4ccc(CN5CCCC5)cc4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H26F3N5O/c32-31(33,34)25-7-3-6-24(17-25)30(40)37-26-8-4-5-23(18-26)28-13-14-35-29-27(19-36-39(28)29)22-11-9-21(10-12-22)20-38-15-1-2-16-38/h3-14,17-19H,1-2,15-16,20H2,(H,37,40)
InChIKeyAPMUVXPIJNPXQE-UHFFFAOYSA-N
XLogP6.93
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880105) is N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3c(-c4ccc(CN5CCCC5)cc4)cnn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is APMUVXPIJNPXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O/c32-31(33,34)25-7-3-6-24(17-25)30(40)37-26-8-4-5-23(18-26)28-13-14-35-29-27(19-36-39(28)29)22-11-9-21(10-12-22)20-38-15-1-2-16-38/h3-14,17-19H,1-2,15-16,20H2,(H,37,40).
What are the key properties of N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 541.58 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).