N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

C30H41FN6O4S — CID 170084183

IUPACN-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2C)c(F)n1)C(C1CC1)C1CC1
InChIInChI=1S/C30H41FN6O4S/c1-17-23(15-41-36-17)29(38)34-27(26(20-7-8-20)21-9-10-21)30(39)33-24-12-11-22(28(31)32-24)25-18(2)35-37(19(25)3)16-40-13-14-42(4,5)6/h11-12,15,20-21,26-27H,7-10,13-14,16H2,1-6H3,(H,34,38)(H,32,33,39)
InChIKeyFRNOFNFSXNGAII-UHFFFAOYSA-N
MW600.76 g/mol
LogP4.84
Rot. Bonds13

About N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 170084183) has the molecular formula C30H41FN6O4S and a molecular weight of 600.76 g/mol. Its IUPAC name is N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID170084183
Molecular FormulaC30H41FN6O4S
Molecular Weight600.76 g/mol
Exact Mass600.29
IUPAC NameN-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2C)c(F)n1)C(C1CC1)C1CC1
InChIInChI=1S/C30H41FN6O4S/c1-17-23(15-41-36-17)29(38)34-27(26(20-7-8-20)21-9-10-21)30(39)33-24-12-11-22(28(31)32-24)25-18(2)35-37(19(25)3)16-40-13-14-42(4,5)6/h11-12,15,20-21,26-27H,7-10,13-14,16H2,1-6H3,(H,34,38)(H,32,33,39)
InChIKeyFRNOFNFSXNGAII-UHFFFAOYSA-N
XLogP4.84
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.76
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (CID 170084183) is N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2C)c(F)n1)C(C1CC1)C1CC1.
What is the InChIKey of N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is FRNOFNFSXNGAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN6O4S/c1-17-23(15-41-36-17)29(38)34-27(26(20-7-8-20)21-9-10-21)30(39)33-24-12-11-22(28(31)32-24)25-18(2)35-37(19(25)3)16-40-13-14-42(4,5)6/h11-12,15,20-21,26-27H,7-10,13-14,16H2,1-6H3,(H,34,38)(H,32,33,39).
What are the key properties of N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 600.76 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170084183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).