N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide

C35H43F2N5O3 — CID 176562389

IUPACN-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide
SMILESCc1cccc(C(=O)N2CCC(F)(CN3CCC(c4cn(C5CCC5)c5c(F)c(NC(=O)CCNC=O)ccc45)CC3)CC2)c1
InChIInChI=1S/C35H43F2N5O3/c1-24-4-2-5-26(20-24)34(45)41-18-13-35(37,14-19-41)22-40-16-11-25(12-17-40)29-21-42(27-6-3-7-27)33-28(29)8-9-30(32(33)36)39-31(44)10-15-38-23-43/h2,4-5,8-9,20-21,23,25,27H,3,6-7,10-19,22H2,1H3,(H,38,43)(H,39,44)
InChIKeyZFDAISLVBWWSJN-UHFFFAOYSA-N
MW619.76 g/mol
LogP5.71
Rot. Bonds10

About N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide

N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide (PubChem CID 176562389) has the molecular formula C35H43F2N5O3 and a molecular weight of 619.76 g/mol. Its IUPAC name is N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide
PubChem CID176562389
Molecular FormulaC35H43F2N5O3
Molecular Weight619.76 g/mol
Exact Mass619.33
IUPAC NameN-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide
SMILESCc1cccc(C(=O)N2CCC(F)(CN3CCC(c4cn(C5CCC5)c5c(F)c(NC(=O)CCNC=O)ccc45)CC3)CC2)c1
InChIInChI=1S/C35H43F2N5O3/c1-24-4-2-5-26(20-24)34(45)41-18-13-35(37,14-19-41)22-40-16-11-25(12-17-40)29-21-42(27-6-3-7-27)33-28(29)8-9-30(32(33)36)39-31(44)10-15-38-23-43/h2,4-5,8-9,20-21,23,25,27H,3,6-7,10-19,22H2,1H3,(H,38,43)(H,39,44)
InChIKeyZFDAISLVBWWSJN-UHFFFAOYSA-N
XLogP5.71
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide
CID 176562489
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 158203707
[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 91914661
N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
tert-butyl 4-[[4-(4-amino-2-fluorophenyl)piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591464
2-chloro-N-[1-(3-methylbenzoyl)piperidin-4-yl]acetamide
CID 108566071
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
N-methyl-2-[1-(3-methylbenzoyl)piperidin-4-yl]sulfonylacetamide
CID 90592749
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide?
The IUPAC name of N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide (CID 176562389) is N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide.
What is the SMILES notation for N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide?
The canonical SMILES for N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide is Cc1cccc(C(=O)N2CCC(F)(CN3CCC(c4cn(C5CCC5)c5c(F)c(NC(=O)CCNC=O)ccc45)CC3)CC2)c1.
What is the InChIKey of N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide?
The InChIKey is ZFDAISLVBWWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F2N5O3/c1-24-4-2-5-26(20-24)34(45)41-18-13-35(37,14-19-41)22-40-16-11-25(12-17-40)29-21-42(27-6-3-7-27)33-28(29)8-9-30(32(33)36)39-31(44)10-15-38-23-43/h2,4-5,8-9,20-21,23,25,27H,3,6-7,10-19,22H2,1H3,(H,38,43)(H,39,44).
What are the key properties of N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide?
N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide has a molecular weight of 619.76 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclobutyl-7-fluoro-3-[1-[[4-fluoro-1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-6-yl]-3-formamidopropanamide is sourced from PubChem (CID 176562389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).