N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C22H25FN4OS — CID 138572133

IUPACN-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCn1ccc2c(-c3ccc(NSCC)c(F)c3)cc(NC(=O)C3CC3)nc21
InChIInChI=1S/C22H25FN4OS/c1-3-10-27-11-9-16-17(15-7-8-19(18(23)12-15)26-29-4-2)13-20(24-21(16)27)25-22(28)14-5-6-14/h7-9,11-14,26H,3-6,10H2,1-2H3,(H,24,25,28)
InChIKeyIMAORXPKFSNVCT-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.68
Rot. Bonds8

About N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138572133) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138572133
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCn1ccc2c(-c3ccc(NSCC)c(F)c3)cc(NC(=O)C3CC3)nc21
InChIInChI=1S/C22H25FN4OS/c1-3-10-27-11-9-16-17(15-7-8-19(18(23)12-15)26-29-4-2)13-20(24-21(16)27)25-22(28)14-5-6-14/h7-9,11-14,26H,3-6,10H2,1-2H3,(H,24,25,28)
InChIKeyIMAORXPKFSNVCT-UHFFFAOYSA-N
XLogP5.68
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopentanecarboxamide
CID 138561457
N-[4-[3-fluoro-4-(morpholin-4-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560994
N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560831
N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methylpropanamide
CID 138561914
N-[3-(3-hydroxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163252146
[4-chloro-6-(cyclopropanecarbonylamino)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 138572263
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561553
1-N,4-N-bis(2,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 26722049
N-[4-[1-(1-butylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561207
N-[1-(2-fluoroethyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 140816424
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]cyclopropanecarboxamide
CID 60803979
N-[6-(cyclopropanecarbonylamino)-4-[3,5-difluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 134268885

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138572133) is N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCCn1ccc2c(-c3ccc(NSCC)c(F)c3)cc(NC(=O)C3CC3)nc21.
What is the InChIKey of N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is IMAORXPKFSNVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-3-10-27-11-9-16-17(15-7-8-19(18(23)12-15)26-29-4-2)13-20(24-21(16)27)25-22(28)14-5-6-14/h7-9,11-14,26H,3-6,10H2,1-2H3,(H,24,25,28).
What are the key properties of N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 412.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(ethylsulfanylamino)-3-fluorophenyl]-1-propylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138572133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).