(3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C31H25F6N9O2 — CID 45380996

IUPAC(3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H25F6N9O2/c32-30(33,34)18-3-1-5-21(13-18)42-28(47)41-20-9-7-17(8-10-20)25-24-26(38)39-16-40-27(24)46(44-25)23-11-12-45(15-23)29(48)43-22-6-2-4-19(14-22)31(35,36)37/h1-10,13-14,16,23H,11-12,15H2,(H,43,48)(H2,38,39,40)(H2,41,42,47)/t23-/m0/s1
InChIKeyZIUJDTGXQBSRBH-QHCPKHFHSA-N
MW669.59 g/mol
LogP7.24
Rot. Bonds5

About (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

(3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 45380996) has the molecular formula C31H25F6N9O2 and a molecular weight of 669.59 g/mol. Its IUPAC name is (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID45380996
Molecular FormulaC31H25F6N9O2
Molecular Weight669.59 g/mol
Exact Mass669.20
IUPAC Name(3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H25F6N9O2/c32-30(33,34)18-3-1-5-21(13-18)42-28(47)41-20-9-7-17(8-10-20)25-24-26(38)39-16-40-27(24)46(44-25)23-11-12-45(15-23)29(48)43-22-6-2-4-19(14-22)31(35,36)37/h1-10,13-14,16,23H,11-12,15H2,(H,43,48)(H2,38,39,40)(H2,41,42,47)/t23-/m0/s1
InChIKeyZIUJDTGXQBSRBH-QHCPKHFHSA-N
XLogP7.24
TPSA143.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.59
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 45380996) is (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is ZIUJDTGXQBSRBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H25F6N9O2/c32-30(33,34)18-3-1-5-21(13-18)42-28(47)41-20-9-7-17(8-10-20)25-24-26(38)39-16-40-27(24)46(44-25)23-11-12-45(15-23)29(48)43-22-6-2-4-19(14-22)31(35,36)37/h1-10,13-14,16,23H,11-12,15H2,(H,43,48)(H2,38,39,40)(H2,41,42,47)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 669.59 g/mol, XLogP of 7.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 45380996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).