3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide

C47H53F2N10O3S+ — CID 59799010

IUPAC3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(C)ncnc65)C4)CC3)=[N+]1S2(F)F
InChIInChI=1S/C47H52F2N10O3S/c1-33-29-34(2)58-42(33)30-38-16-15-37(59(38)63(58,48)49)17-20-43(60)50-21-24-55-27-25-54(26-28-55)22-8-12-44(61)56-23-7-9-39(31-56)57-47-45(35(3)51-32-52-47)46(53-57)36-13-18-41(19-14-36)62-40-10-5-4-6-11-40/h4-6,8,10-16,18-19,29-30,32,39H,7,9,17,20-28,31H2,1-3H3/p+1/b12-8+/t39-/m1/s1
InChIKeyPDPNGJZDXBBVHS-PVCJHKAWSA-O
MW876.07 g/mol
LogP7.58
Rot. Bonds13

About 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide

3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide (PubChem CID 59799010) has the molecular formula C47H53F2N10O3S+ and a molecular weight of 876.07 g/mol. Its IUPAC name is 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide
PubChem CID59799010
Molecular FormulaC47H53F2N10O3S+
Molecular Weight876.07 g/mol
Exact Mass875.40
IUPAC Name3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(C)ncnc65)C4)CC3)=[N+]1S2(F)F
InChIInChI=1S/C47H52F2N10O3S/c1-33-29-34(2)58-42(33)30-38-16-15-37(59(38)63(58,48)49)17-20-43(60)50-21-24-55-27-25-54(26-28-55)22-8-12-44(61)56-23-7-9-39(31-56)57-47-45(35(3)51-32-52-47)46(53-57)36-13-18-41(19-14-36)62-40-10-5-4-6-11-40/h4-6,8,10-16,18-19,29-30,32,39H,7,9,17,20-28,31H2,1-3H3/p+1/b12-8+/t39-/m1/s1
InChIKeyPDPNGJZDXBBVHS-PVCJHKAWSA-O
XLogP7.58
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.07
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide?
The IUPAC name of 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide (CID 59799010) is 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide?
The canonical SMILES for 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(C)ncnc65)C4)CC3)=[N+]1S2(F)F.
What is the InChIKey of 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide?
The InChIKey is PDPNGJZDXBBVHS-PVCJHKAWSA-O. The full InChI is InChI=1S/C47H52F2N10O3S/c1-33-29-34(2)58-42(33)30-38-16-15-37(59(38)63(58,48)49)17-20-43(60)50-21-24-55-27-25-54(26-28-55)22-8-12-44(61)56-23-7-9-39(31-56)57-47-45(35(3)51-32-52-47)46(53-57)36-13-18-41(19-14-36)62-40-10-5-4-6-11-40/h4-6,8,10-16,18-19,29-30,32,39H,7,9,17,20-28,31H2,1-3H3/p+1/b12-8+/t39-/m1/s1.
What are the key properties of 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide?
3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide has a molecular weight of 876.07 g/mol, XLogP of 7.58, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-10,12-dimethyl-2λ4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 59799010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).