(12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C34H37F5N6O2S — CID 156506717

IUPAC(12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN2CCN(C3CC3)CC2)C[C@H]1C
InChIInChI=1S/C34H37F5N6O2S/c1-4-28(46)43-15-20(3)44(16-19(43)2)32-25-14-26(34(37,38)39)29(24-8-5-21(35)13-27(24)36)31-30(25)45(33(47)40-32)23(18-48-31)17-41-9-11-42(12-10-41)22-6-7-22/h4-5,8,13-14,19-20,22-23H,1,6-7,9-12,15-18H2,2-3H3/t19-,20+,23+/m1/s1
InChIKeySRFOHZMWEMZAKM-QTEQDKRBSA-N
MW688.77 g/mol
LogP5.40
Rot. Bonds6

About (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156506717) has the molecular formula C34H37F5N6O2S and a molecular weight of 688.77 g/mol. Its IUPAC name is (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name(12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156506717
Molecular FormulaC34H37F5N6O2S
Molecular Weight688.77 g/mol
Exact Mass688.26
IUPAC Name(12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN2CCN(C3CC3)CC2)C[C@H]1C
InChIInChI=1S/C34H37F5N6O2S/c1-4-28(46)43-15-20(3)44(16-19(43)2)32-25-14-26(34(37,38)39)29(24-8-5-21(35)13-27(24)36)31-30(25)45(33(47)40-32)23(18-48-31)17-41-9-11-42(12-10-41)22-6-7-22/h4-5,8,13-14,19-20,22-23H,1,6-7,9-12,15-18H2,2-3H3/t19-,20+,23+/m1/s1
InChIKeySRFOHZMWEMZAKM-QTEQDKRBSA-N
XLogP5.40
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156506717) is (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN2CCN(C3CC3)CC2)C[C@H]1C.
What is the InChIKey of (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is SRFOHZMWEMZAKM-QTEQDKRBSA-N. The full InChI is InChI=1S/C34H37F5N6O2S/c1-4-28(46)43-15-20(3)44(16-19(43)2)32-25-14-26(34(37,38)39)29(24-8-5-21(35)13-27(24)36)31-30(25)45(33(47)40-32)23(18-48-31)17-41-9-11-42(12-10-41)22-6-7-22/h4-5,8,13-14,19-20,22-23H,1,6-7,9-12,15-18H2,2-3H3/t19-,20+,23+/m1/s1.
What are the key properties of (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
(12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 688.77 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[(4-cyclopropylpiperazin-1-yl)methyl]-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156506717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).