[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone

C38H43F2N5O3S — CID 145211549

IUPAC[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone
SMILESCOS(C)(C1CCCCC(c2cc3[nH]c(C(=O)c4cnn(-c5cnc(Oc6c(F)cccc6F)cc5C)c4N)cc3cc2C)CC1)C1CC1
InChIInChI=1S/C38H43F2N5O3S/c1-22-16-25-18-33(44-32(25)19-28(22)24-8-5-6-9-26(13-12-24)49(4,47-3)27-14-15-27)36(46)29-20-43-45(38(29)41)34-21-42-35(17-23(34)2)48-37-30(39)10-7-11-31(37)40/h7,10-11,16-21,24,26-27,44H,5-6,8-9,12-15,41H2,1-4H3
InChIKeyGEUZPRKZWKWHFN-UHFFFAOYSA-N
MW687.86 g/mol
LogP9.21
Rot. Bonds9

About [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone (PubChem CID 145211549) has the molecular formula C38H43F2N5O3S and a molecular weight of 687.86 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone
PubChem CID145211549
Molecular FormulaC38H43F2N5O3S
Molecular Weight687.86 g/mol
Exact Mass687.31
IUPAC Name[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone
SMILESCOS(C)(C1CCCCC(c2cc3[nH]c(C(=O)c4cnn(-c5cnc(Oc6c(F)cccc6F)cc5C)c4N)cc3cc2C)CC1)C1CC1
InChIInChI=1S/C38H43F2N5O3S/c1-22-16-25-18-33(44-32(25)19-28(22)24-8-5-6-9-26(13-12-24)49(4,47-3)27-14-15-27)36(46)29-20-43-45(38(29)41)34-21-42-35(17-23(34)2)48-37-30(39)10-7-11-31(37)40/h7,10-11,16-21,24,26-27,44H,5-6,8-9,12-15,41H2,1-4H3
InChIKeyGEUZPRKZWKWHFN-UHFFFAOYSA-N
XLogP9.21
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.86
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
CID 134448841
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 146577747
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone
CID 176551345
2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide
CID 145211375
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(morpholin-4-ylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211487
N-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-fluoro-1H-indol-6-yl]-2,4,6-trifluorobenzenesulfonamide
CID 137358983
3-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-fluoro-1H-indol-6-yl]-2,4,6-trifluorobenzenesulfonamide
CID 146521068
3-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-7-(oxetan-3-yl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 146258205
[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone
CID 176551403
N-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-hydroxy-1H-indol-5-yl]-N-(2-morpholin-4-ylethyl)methanesulfinamide
CID 134448845
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone
CID 159029607
N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
CID 137359190

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone (CID 145211549) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone is COS(C)(C1CCCCC(c2cc3[nH]c(C(=O)c4cnn(-c5cnc(Oc6c(F)cccc6F)cc5C)c4N)cc3cc2C)CC1)C1CC1.
What is the InChIKey of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone?
The InChIKey is GEUZPRKZWKWHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N5O3S/c1-22-16-25-18-33(44-32(25)19-28(22)24-8-5-6-9-26(13-12-24)49(4,47-3)27-14-15-27)36(46)29-20-43-45(38(29)41)34-21-42-35(17-23(34)2)48-37-30(39)10-7-11-31(37)40/h7,10-11,16-21,24,26-27,44H,5-6,8-9,12-15,41H2,1-4H3.
What are the key properties of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone?
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone has a molecular weight of 687.86 g/mol, XLogP of 9.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-[4-(cyclopropyl-methoxy-methyl-λ4-sulfanyl)cyclooctyl]-5-methyl-1H-indol-2-yl]methanone is sourced from PubChem (CID 145211549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).