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

C23H23F3N8O — CID 162544144

IUPAC(3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESNC1=CC=C(c2nn([C@H]3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)C3)c3ncnc(N)c23)CC1
InChIInChI=1S/C23H23F3N8O/c24-23(25,26)14-2-1-3-16(10-14)31-22(35)33-9-8-17(11-33)34-21-18(20(28)29-12-30-21)19(32-34)13-4-6-15(27)7-5-13/h1-4,6,10,12,17H,5,7-9,11,27H2,(H,31,35)(H2,28,29,30)/t17-/m0/s1
InChIKeyFOHGCXIWABHVEE-KRWDZBQOSA-N
MW484.49 g/mol
LogP3.93
Rot. Bonds3

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

(3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 162544144) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is (3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID162544144
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name(3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESNC1=CC=C(c2nn([C@H]3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)C3)c3ncnc(N)c23)CC1
InChIInChI=1S/C23H23F3N8O/c24-23(25,26)14-2-1-3-16(10-14)31-22(35)33-9-8-17(11-33)34-21-18(20(28)29-12-30-21)19(32-34)13-4-6-15(27)7-5-13/h1-4,6,10,12,17H,5,7-9,11,27H2,(H,31,35)(H2,28,29,30)/t17-/m0/s1
InChIKeyFOHGCXIWABHVEE-KRWDZBQOSA-N
XLogP3.93
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 45380892
1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71043207
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1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122419229
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706
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CID 4251973
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CID 162535440
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4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118692435
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CID 71223114

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 162544144) is (3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)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-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is NC1=CC=C(c2nn([C@H]3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)C3)c3ncnc(N)c23)CC1.
What is the InChIKey of (3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is FOHGCXIWABHVEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23F3N8O/c24-23(25,26)14-2-1-3-16(10-14)31-22(35)33-9-8-17(11-33)34-21-18(20(28)29-12-30-21)19(32-34)13-4-6-15(27)7-5-13/h1-4,6,10,12,17H,5,7-9,11,27H2,(H,31,35)(H2,28,29,30)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 484.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-amino-3-(4-aminocyclohexa-1,3-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162544144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).