(1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C32H33F2N5O3S — CID 171839588

IUPAC(1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2CC1c1nc3ccc(-c4cnc5c(c4)COCC5(C)NSC(C)(C)C)cc3n12
InChIInChI=1S/C32H33F2N5O3S/c1-31(2,3)43-37-32(4)16-41-15-19-11-18(14-35-27(19)32)17-9-10-21-22(12-17)39-23-13-24(28(39)36-21)38(5)29(40)20-7-6-8-25(26(20)23)42-30(33)34/h6-12,14,23-24,30,37H,13,15-16H2,1-5H3/t23-,24?,32?/m1/s1
InChIKeyDUBOUTLFJKKCBU-ZPMVGBDXSA-N
MW605.71 g/mol
LogP6.60
Rot. Bonds5

About (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 171839588) has the molecular formula C32H33F2N5O3S and a molecular weight of 605.71 g/mol. Its IUPAC name is (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID171839588
Molecular FormulaC32H33F2N5O3S
Molecular Weight605.71 g/mol
Exact Mass605.23
IUPAC Name(1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2CC1c1nc3ccc(-c4cnc5c(c4)COCC5(C)NSC(C)(C)C)cc3n12
InChIInChI=1S/C32H33F2N5O3S/c1-31(2,3)43-37-32(4)16-41-15-19-11-18(14-35-27(19)32)17-9-10-21-22(12-17)39-23-13-24(28(39)36-21)38(5)29(40)20-7-6-8-25(26(20)23)42-30(33)34/h6-12,14,23-24,30,37H,13,15-16H2,1-5H3/t23-,24?,32?/m1/s1
InChIKeyDUBOUTLFJKKCBU-ZPMVGBDXSA-N
XLogP6.60
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 175631871
(1R,11R)-18-(difluoromethoxy)-5-[2-[1-(hydroxyamino)cyclobutyl]pyrimidin-5-yl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 178130185
(1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
CID 171806201
(1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 175633624
(1R,11R)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643539
(1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174095194
(1R)-5-[2-(2,2-difluorocyclopropyl)ethynyl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
CID 171806183
CID 171643848
CID 171643848
18-(difluoromethoxy)-12-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805830
(R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide
CID 138514250
18-(difluoromethoxy)-12-methyl-5-[2-(3-oxocyclobutyl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174343110
(1R)-18-(difluoromethoxy)-12-methyl-5-pent-1-ynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174340625

Frequently Asked Questions

What is the IUPAC name of (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 171839588) is (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2CC1c1nc3ccc(-c4cnc5c(c4)COCC5(C)NSC(C)(C)C)cc3n12.
What is the InChIKey of (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is DUBOUTLFJKKCBU-ZPMVGBDXSA-N. The full InChI is InChI=1S/C32H33F2N5O3S/c1-31(2,3)43-37-32(4)16-41-15-19-11-18(14-35-27(19)32)17-9-10-21-22(12-17)39-23-13-24(28(39)36-21)38(5)29(40)20-7-6-8-25(26(20)23)42-30(33)34/h6-12,14,23-24,30,37H,13,15-16H2,1-5H3/t23-,24?,32?/m1/s1.
What are the key properties of (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 605.71 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 171839588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).