8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C33H27ClF5N7O2S — CID 169267894

IUPAC8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(n2ncc4cccnc42)C3)C[C@@H]1C
InChIInChI=1S/C33H27ClF5N7O2S/c1-4-26(47)45-16(2)12-43(13-17(45)3)31-21-8-22(33(37,38)39)27(20-9-23(34)25(36)10-24(20)35)29-28(21)44(32(48)42-31)14-19(15-49-29)46-30-18(11-41-46)6-5-7-40-30/h4-11,16-17,19H,1,12-15H2,2-3H3/t16-,17+,19?
InChIKeyUGTFNHNFDSKPNX-JJTKIYQPSA-N
MW716.14 g/mol
LogP6.72
Rot. Bonds4

About 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267894) has the molecular formula C33H27ClF5N7O2S and a molecular weight of 716.14 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID169267894
Molecular FormulaC33H27ClF5N7O2S
Molecular Weight716.14 g/mol
Exact Mass715.16
IUPAC Name8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(n2ncc4cccnc42)C3)C[C@@H]1C
InChIInChI=1S/C33H27ClF5N7O2S/c1-4-26(47)45-16(2)12-43(13-17(45)3)31-21-8-22(33(37,38)39)27(20-9-23(34)25(36)10-24(20)35)29-28(21)44(32(48)42-31)14-19(15-49-29)46-30-18(11-41-46)6-5-7-40-30/h4-11,16-17,19H,1,12-15H2,2-3H3/t16-,17+,19?
InChIKeyUGTFNHNFDSKPNX-JJTKIYQPSA-N
XLogP6.72
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.14
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267894) is 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(n2ncc4cccnc42)C3)C[C@@H]1C.
What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is UGTFNHNFDSKPNX-JJTKIYQPSA-N. The full InChI is InChI=1S/C33H27ClF5N7O2S/c1-4-26(47)45-16(2)12-43(13-17(45)3)31-21-8-22(33(37,38)39)27(20-9-23(34)25(36)10-24(20)35)29-28(21)44(32(48)42-31)14-19(15-49-29)46-30-18(11-41-46)6-5-7-40-30/h4-11,16-17,19H,1,12-15H2,2-3H3/t16-,17+,19?.
What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 716.14 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 169267894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).