12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one

C31H28F4N6O3 — CID 168823880

IUPAC12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(ncc23)-c2c(ccc(F)c2F)C(F)(F)O4)[C@@H](C)C1
InChIInChI=1S/C31H28F4N6O3/c1-6-21(42)39-11-12-40(17(5)14-39)29-18-13-37-25-22-19(7-8-20(32)23(22)33)31(34,35)44-28(25)27(18)41(30(43)38-29)26-16(4)9-10-36-24(26)15(2)3/h6-10,13,15,17H,1,11-12,14H2,2-5H3/t17-/m0/s1
InChIKeyXNDJIJVQYGGGSC-KRWDZBQOSA-N
MW608.60 g/mol
LogP5.22
Rot. Bonds4

About 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one

12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one (PubChem CID 168823880) has the molecular formula C31H28F4N6O3 and a molecular weight of 608.60 g/mol. Its IUPAC name is 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one.

Molecular Properties

Compound Name12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one
PubChem CID168823880
Molecular FormulaC31H28F4N6O3
Molecular Weight608.60 g/mol
Exact Mass608.22
IUPAC Name12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(ncc23)-c2c(ccc(F)c2F)C(F)(F)O4)[C@@H](C)C1
InChIInChI=1S/C31H28F4N6O3/c1-6-21(42)39-11-12-40(17(5)14-39)29-18-13-37-25-22-19(7-8-20(32)23(22)33)31(34,35)44-28(25)27(18)41(30(43)38-29)26-16(4)9-10-36-24(26)15(2)3/h6-10,13,15,17H,1,11-12,14H2,2-5H3/t17-/m0/s1
InChIKeyXNDJIJVQYGGGSC-KRWDZBQOSA-N
XLogP5.22
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one with MolForge

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Related Compounds

9-chloro-12,13-difluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,15-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11,13,15-heptaen-4-one
CID 168823808
11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
CID 168823802
6-fluoro-7-(6-fluoro-2-hydroxy-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235769
7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281903
19-chloro-3-fluoro-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-13,15-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-one
CID 168823819
5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one
CID 168823887
bis(6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one);methane
CID 158209799
6-fluoro-7-(2-fluoro-6-sulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 155774806
6-fluoro-7-(6-fluoro-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 166057709
6-fluoro-7-(2-fluoro-6-methylsulfonylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 164811501
7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 162732784
9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one
CID 168823787

Frequently Asked Questions

What is the IUPAC name of 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one?
The IUPAC name of 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one (CID 168823880) is 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one.
What is the SMILES notation for 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one?
The canonical SMILES for 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(ncc23)-c2c(ccc(F)c2F)C(F)(F)O4)[C@@H](C)C1.
What is the InChIKey of 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one?
The InChIKey is XNDJIJVQYGGGSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H28F4N6O3/c1-6-21(42)39-11-12-40(17(5)14-39)29-18-13-37-25-22-19(7-8-20(32)23(22)33)31(34,35)44-28(25)27(18)41(30(43)38-29)26-16(4)9-10-36-24(26)15(2)3/h6-10,13,15,17H,1,11-12,14H2,2-5H3/t17-/m0/s1.
What are the key properties of 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one?
12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one has a molecular weight of 608.60 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13,17,17-tetrafluoro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-oxa-3,5,9-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1,5,7,9,11(16),12,14-heptaen-4-one is sourced from PubChem (CID 168823880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).