5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

C41H49FN8O3 — CID 149090024

IUPAC5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)N1CC2(C1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12
InChIInChI=1S/C41H49FN8O3/c1-23(2)44-39(52)30-18-34(32(42)14-25(30)5)46-38-37-35(43-22-49(37)24(3)4)19-33(45-38)27-10-11-31-36(15-27)50(40(53)41(31)20-48(21-41)26(6)51)29-16-28(17-29)47-12-8-7-9-13-47/h10-11,14-15,18-19,22-24,28-29H,7-9,12-13,16-17,20-21H2,1-6H3,(H,44,52)(H,45,46)
InChIKeyQRZQCYFWWKYQPU-UHFFFAOYSA-N
MW720.89 g/mol
LogP6.47
Rot. Bonds8

About 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (PubChem CID 149090024) has the molecular formula C41H49FN8O3 and a molecular weight of 720.89 g/mol. Its IUPAC name is 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
PubChem CID149090024
Molecular FormulaC41H49FN8O3
Molecular Weight720.89 g/mol
Exact Mass720.39
IUPAC Name5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)N1CC2(C1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12
InChIInChI=1S/C41H49FN8O3/c1-23(2)44-39(52)30-18-34(32(42)14-25(30)5)46-38-37-35(43-22-49(37)24(3)4)19-33(45-38)27-10-11-31-36(15-27)50(40(53)41(31)20-48(21-41)26(6)51)29-16-28(17-29)47-12-8-7-9-13-47/h10-11,14-15,18-19,22-24,28-29H,7-9,12-13,16-17,20-21H2,1-6H3,(H,44,52)(H,45,46)
InChIKeyQRZQCYFWWKYQPU-UHFFFAOYSA-N
XLogP6.47
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (CID 149090024) is 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is CC(=O)N1CC2(C1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC(C)C)c(C)cc4F)n3)ccc12.
What is the InChIKey of 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is QRZQCYFWWKYQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN8O3/c1-23(2)44-39(52)30-18-34(32(42)14-25(30)5)46-38-37-35(43-22-49(37)24(3)4)19-33(45-38)27-10-11-31-36(15-27)50(40(53)41(31)20-48(21-41)26(6)51)29-16-28(17-29)47-12-8-7-9-13-47/h10-11,14-15,18-19,22-24,28-29H,7-9,12-13,16-17,20-21H2,1-6H3,(H,44,52)(H,45,46).
What are the key properties of 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 720.89 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1-acetyl-2'-oxo-1'-(3-piperidin-1-ylcyclobutyl)spiro[azetidine-3,3'-indole]-6'-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 149090024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).