1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one

C34H28F2N6O2S — CID 176702573

IUPAC1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc3cc2C1CCCCOc1cc(F)cc(F)c1-c1c-3nc(-c2ccc3c(cnn3C)c2)c2ccsc12
InChIInChI=1S/C34H28F2N6O2S/c1-3-29(43)41-10-11-42-27-17-24(39-42)33-31(30-23(36)15-21(35)16-28(30)44-12-5-4-6-26(27)41)34-22(9-13-45-34)32(38-33)19-7-8-25-20(14-19)18-37-40(25)2/h3,7-9,13-18,26H,1,4-6,10-12H2,2H3
InChIKeyYGEMIYUZKHADLQ-UHFFFAOYSA-N
MW622.70 g/mol
LogP7.29
Rot. Bonds2

About 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one

1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one (PubChem CID 176702573) has the molecular formula C34H28F2N6O2S and a molecular weight of 622.70 g/mol. Its IUPAC name is 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one
PubChem CID176702573
Molecular FormulaC34H28F2N6O2S
Molecular Weight622.70 g/mol
Exact Mass622.20
IUPAC Name1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc3cc2C1CCCCOc1cc(F)cc(F)c1-c1c-3nc(-c2ccc3c(cnn3C)c2)c2ccsc12
InChIInChI=1S/C34H28F2N6O2S/c1-3-29(43)41-10-11-42-27-17-24(39-42)33-31(30-23(36)15-21(35)16-28(30)44-12-5-4-6-26(27)41)34-22(9-13-45-34)32(38-33)19-7-8-25-20(14-19)18-37-40(25)2/h3,7-9,13-18,26H,1,4-6,10-12H2,2H3
InChIKeyYGEMIYUZKHADLQ-UHFFFAOYSA-N
XLogP7.29
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134626
1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134720
1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135616
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134676
1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135128
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135543
6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one
CID 169135161
1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169136521
1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170110049
1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169133976
7-[7-(2,4-difluoro-6-methoxyphenyl)-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 169136270
1-[2-[4-(6-cyclopropylpyridazin-4-yl)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169136181

Frequently Asked Questions

What is the IUPAC name of 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one?
The IUPAC name of 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one (CID 176702573) is 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one?
The canonical SMILES for 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc3cc2C1CCCCOc1cc(F)cc(F)c1-c1c-3nc(-c2ccc3c(cnn3C)c2)c2ccsc12.
What is the InChIKey of 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one?
The InChIKey is YGEMIYUZKHADLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N6O2S/c1-3-29(43)41-10-11-42-27-17-24(39-42)33-31(30-23(36)15-21(35)16-28(30)44-12-5-4-6-26(27)41)34-22(9-13-45-34)32(38-33)19-7-8-25-20(14-19)18-37-40(25)2/h3,7-9,13-18,26H,1,4-6,10-12H2,2H3.
What are the key properties of 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one?
1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one has a molecular weight of 622.70 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one is sourced from PubChem (CID 176702573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).