N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide

C42H51FN8O3 — CID 147470122

IUPACN-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
SMILESCCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)CC)CC3)cc3ncn(CC)c23)c(F)cc1C
InChIInChI=1S/C42H51FN8O3/c1-5-37(52)50-17-13-42(14-18-50)31-12-11-27(20-36(31)51(41(42)54)29-21-28(22-29)49-15-9-8-10-16-49)33-24-35-38(48(7-3)25-45-35)39(46-33)47-34-23-30(40(53)44-6-2)26(4)19-32(34)43/h11-12,19-20,23-25,28-29H,5-10,13-18,21-22H2,1-4H3,(H,44,53)(H,46,47)
InChIKeyFBPGJJIFWVECBB-UHFFFAOYSA-N
MW734.92 g/mol
LogP6.69
Rot. Bonds9

About N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide

N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide (PubChem CID 147470122) has the molecular formula C42H51FN8O3 and a molecular weight of 734.92 g/mol. Its IUPAC name is N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
PubChem CID147470122
Molecular FormulaC42H51FN8O3
Molecular Weight734.92 g/mol
Exact Mass734.41
IUPAC NameN-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
SMILESCCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)CC)CC3)cc3ncn(CC)c23)c(F)cc1C
InChIInChI=1S/C42H51FN8O3/c1-5-37(52)50-17-13-42(14-18-50)31-12-11-27(20-36(31)51(41(42)54)29-21-28(22-29)49-15-9-8-10-16-49)33-24-35-38(48(7-3)25-45-35)39(46-33)47-34-23-30(40(53)44-6-2)26(4)19-32(34)43/h11-12,19-20,23-25,28-29H,5-10,13-18,21-22H2,1-4H3,(H,44,53)(H,46,47)
InChIKeyFBPGJJIFWVECBB-UHFFFAOYSA-N
XLogP6.69
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.92
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide (CID 147470122) is N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide is CCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)CC)CC3)cc3ncn(CC)c23)c(F)cc1C.
What is the InChIKey of N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The InChIKey is FBPGJJIFWVECBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51FN8O3/c1-5-37(52)50-17-13-42(14-18-50)31-12-11-27(20-36(31)51(41(42)54)29-21-28(22-29)49-15-9-8-10-16-49)33-24-35-38(48(7-3)25-45-35)39(46-33)47-34-23-30(40(53)44-6-2)26(4)19-32(34)43/h11-12,19-20,23-25,28-29H,5-10,13-18,21-22H2,1-4H3,(H,44,53)(H,46,47).
What are the key properties of N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide has a molecular weight of 734.92 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[3-ethyl-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)-1'-propanoylspiro[indole-3,4'-piperidine]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 147470122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).