8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C35H39FN6O2S — CID 156639359

IUPAC8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3c(n2)N2CC(CCC(c4ccccn4)Nc4cccc(n4)SNC3=O)CC2(C)C)c1
InChIInChI=1S/C35H39FN6O2S/c1-22(2)21-44-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)45-41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43)
InChIKeyFXCZDQRJISWNQH-UHFFFAOYSA-N
MW626.80 g/mol
LogP7.70
Rot. Bonds5

About 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 156639359) has the molecular formula C35H39FN6O2S and a molecular weight of 626.80 g/mol. Its IUPAC name is 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID156639359
Molecular FormulaC35H39FN6O2S
Molecular Weight626.80 g/mol
Exact Mass626.28
IUPAC Name8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3c(n2)N2CC(CCC(c4ccccn4)Nc4cccc(n4)SNC3=O)CC2(C)C)c1
InChIInChI=1S/C35H39FN6O2S/c1-22(2)21-44-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)45-41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43)
InChIKeyFXCZDQRJISWNQH-UHFFFAOYSA-N
XLogP7.70
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Related Compounds

5-[(4-Fluoranyl-3-Phenoxy-Phenyl)methylamino]-~{n}-Methyl-6-[(1-Pyridin-2-Ylpiperidin-4-Yl)amino]pyridine-3-Carboxamide
CID 122391194
Olacaftor
CID 121250885
Preparation of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139399907
7-(4-Fluoro-3-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one
CID 58093135
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide
CID 58440005
6-(3-fluorophenyl)-N-[1-[4-(3-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide
CID 67267716
3-amino-N-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propoxyphenyl)pyridine-2-carboxamide
CID 68187392
3-amino-N-[4-(2-amino-6-methyl-4-pyridinyl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)pyridine-2-carboxamide
CID 68187394
3-amino-N-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)pyridine-2-carboxamide
CID 68187604
6-[[(2R)-1-amino-4-methylpentan-2-yl]amino]-5-fluoro-2-[[2-(2-fluoro-3-methoxyphenyl)-4-pyridinyl]amino]pyridine-3-carboxamide
CID 89536483
6-[(1-Amino-4-methylpentan-2-yl)amino]-5-fluoro-2-[[2-(2-fluoro-3-methoxyphenyl)-4-pyridinyl]amino]pyridine-3-carboxamide
CID 89536484
6-[[(2S,3R)-2-aminopentan-3-yl]amino]-5-fluoro-2-[[2-(2-fluoro-3-methoxyphenyl)-4-pyridinyl]amino]pyridine-3-carboxamide
CID 89536652

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 156639359) is 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2CC(CCC(c4ccccn4)Nc4cccc(n4)SNC3=O)CC2(C)C)c1.
What is the InChIKey of 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is FXCZDQRJISWNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O2S/c1-22(2)21-44-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)45-41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43).
What are the key properties of 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 626.80 g/mol, XLogP of 7.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-17-pyridin-2-yl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 156639359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).