17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one

C29H33F2N7OS — CID 167069884

IUPAC17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one
SMILESCC(C)c1nccc2c1N1C(=O)NC(N3CCNC[C@@H]3C)c3cc(F)c(nc31)-c1c(F)cccc1NCCCS2
InChIInChI=1S/C29H33F2N7OS/c1-16(2)24-26-22(8-10-34-24)40-13-5-9-33-21-7-4-6-19(30)23(21)25-20(31)14-18-27(37-12-11-32-15-17(37)3)36-29(39)38(26)28(18)35-25/h4,6-8,10,14,16-17,27,32-33H,5,9,11-13,15H2,1-3H3,(H,36,39)/t17-,27?/m0/s1
InChIKeyJNNGCQSCGANXOW-OIGLVOGNSA-N
MW565.69 g/mol
LogP5.61
Rot. Bonds2

About 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one

17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one (PubChem CID 167069884) has the molecular formula C29H33F2N7OS and a molecular weight of 565.69 g/mol. Its IUPAC name is 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one.

Molecular Properties

Compound Name17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one
PubChem CID167069884
Molecular FormulaC29H33F2N7OS
Molecular Weight565.69 g/mol
Exact Mass565.24
IUPAC Name17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one
SMILESCC(C)c1nccc2c1N1C(=O)NC(N3CCNC[C@@H]3C)c3cc(F)c(nc31)-c1c(F)cccc1NCCCS2
InChIInChI=1S/C29H33F2N7OS/c1-16(2)24-26-22(8-10-34-24)40-13-5-9-33-21-7-4-6-19(30)23(21)25-20(31)14-18-27(37-12-11-32-15-17(37)3)36-29(39)38(26)28(18)35-25/h4,6-8,10,14,16-17,27,32-33H,5,9,11-13,15H2,1-3H3,(H,36,39)/t17-,27?/m0/s1
InChIKeyJNNGCQSCGANXOW-OIGLVOGNSA-N
XLogP5.61
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one with MolForge

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Related Compounds

16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 164772879
6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155774954
6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155774839
6-fluoro-7-[2-fluoro-6-(2-methoxyethoxy)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidine
CID 175832754
4,7-dichloro-1-(4-chloro-2-propan-2-yl-3-pyridinyl)-6-fluoro-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
CID 158899158
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164772838
24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-18,21-difluoro-3-propan-2-yl-1,4,10,13,25,28-hexazapentacyclo[18.6.2.02,7.014,19.023,27]octacosa-2(7),3,5,14(19),15,17,20,22,24,27-decaen-26-one
CID 164772826
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-thia-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one
CID 167069855
2-[(2S)-4-(17,20-difluoro-11,25-dioxo-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-23-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164773223
7-(2-amino-6-fluorophenyl)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 167218290
(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 156732200
18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 164989233

Frequently Asked Questions

What is the IUPAC name of 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one?
The IUPAC name of 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one (CID 167069884) is 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one.
What is the SMILES notation for 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one?
The canonical SMILES for 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one is CC(C)c1nccc2c1N1C(=O)NC(N3CCNC[C@@H]3C)c3cc(F)c(nc31)-c1c(F)cccc1NCCCS2.
What is the InChIKey of 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one?
The InChIKey is JNNGCQSCGANXOW-OIGLVOGNSA-N. The full InChI is InChI=1S/C29H33F2N7OS/c1-16(2)24-26-22(8-10-34-24)40-13-5-9-33-21-7-4-6-19(30)23(21)25-20(31)14-18-27(37-12-11-32-15-17(37)3)36-29(39)38(26)28(18)35-25/h4,6-8,10,14,16-17,27,32-33H,5,9,11-13,15H2,1-3H3,(H,36,39)/t17-,27?/m0/s1.
What are the key properties of 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one?
17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one has a molecular weight of 565.69 g/mol, XLogP of 5.61, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-difluoro-23-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,26-nonaen-25-one is sourced from PubChem (CID 167069884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).