N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide

C30H34F3N7O4S — CID 89304441

IUPACN-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCCCN(C(=O)CNC(=O)C(F)(F)F)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C30H34F3N7O4S/c1-4-15-39(25(41)18-36-29(42)30(31,32)33)21(5-2)12-14-24-26(45(3,43)44)27(34)40-28(38-24)22(17-37-40)20-11-13-23(35-16-20)19-9-7-6-8-10-19/h6-11,13,16-17,21H,4-5,12,14-15,18,34H2,1-3H3,(H,36,42)/t21-/m1/s1
InChIKeyBWAAFVBRATUHHZ-OAQYLSRUSA-N
MW645.71 g/mol
LogP4.07
Rot. Bonds12

About N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 89304441) has the molecular formula C30H34F3N7O4S and a molecular weight of 645.71 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID89304441
Molecular FormulaC30H34F3N7O4S
Molecular Weight645.71 g/mol
Exact Mass645.23
IUPAC NameN-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCCCN(C(=O)CNC(=O)C(F)(F)F)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C30H34F3N7O4S/c1-4-15-39(25(41)18-36-29(42)30(31,32)33)21(5-2)12-14-24-26(45(3,43)44)27(34)40-28(38-24)22(17-37-40)20-11-13-23(35-16-20)19-9-7-6-8-10-19/h6-11,13,16-17,21H,4-5,12,14-15,18,34H2,1-3H3,(H,36,42)/t21-/m1/s1
InChIKeyBWAAFVBRATUHHZ-OAQYLSRUSA-N
XLogP4.07
TPSA152.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 89304441) is N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide is CCCN(C(=O)CNC(=O)C(F)(F)F)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1S(C)(=O)=O.
What is the InChIKey of N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is BWAAFVBRATUHHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34F3N7O4S/c1-4-15-39(25(41)18-36-29(42)30(31,32)33)21(5-2)12-14-24-26(45(3,43)44)27(34)40-28(38-24)22(17-37-40)20-11-13-23(35-16-20)19-9-7-6-8-10-19/h6-11,13,16-17,21H,4-5,12,14-15,18,34H2,1-3H3,(H,36,42)/t21-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 645.71 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-propylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89304441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).