10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

C30H25F2N7O4 — CID 142456391

IUPAC10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
SMILESN#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCC(C(O)(F)F)CC1)C2
InChIInChI=1S/C30H25F2N7O4/c31-30(32,43)19-4-7-36(8-5-19)29(42)38-10-9-37-16-21(20-12-17(13-33)11-18(15-38)26(20)37)24-25(28(41)35-27(24)40)22-14-34-23-3-1-2-6-39(22)23/h1-3,6,11-12,14,16,19,43H,4-5,7-10,15H2,(H,35,40,41)
InChIKeyJECYAMGOIFNLBR-UHFFFAOYSA-N
MW585.57 g/mol
LogP2.96
Rot. Bonds3

About 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (PubChem CID 142456391) has the molecular formula C30H25F2N7O4 and a molecular weight of 585.57 g/mol. Its IUPAC name is 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.

Molecular Properties

Compound Name10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
PubChem CID142456391
Molecular FormulaC30H25F2N7O4
Molecular Weight585.57 g/mol
Exact Mass585.19
IUPAC Name10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
SMILESN#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCC(C(O)(F)F)CC1)C2
InChIInChI=1S/C30H25F2N7O4/c31-30(32,43)19-4-7-36(8-5-19)29(42)38-10-9-37-16-21(20-12-17(13-33)11-18(15-38)26(20)37)24-25(28(41)35-27(24)40)22-14-34-23-3-1-2-6-39(22)23/h1-3,6,11-12,14,16,19,43H,4-5,7-10,15H2,(H,35,40,41)
InChIKeyJECYAMGOIFNLBR-UHFFFAOYSA-N
XLogP2.96
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.57
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The IUPAC name of 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (CID 142456391) is 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.
What is the SMILES notation for 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The canonical SMILES for 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCC(C(O)(F)F)CC1)C2.
What is the InChIKey of 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
The InChIKey is JECYAMGOIFNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N7O4/c31-30(32,43)19-4-7-36(8-5-19)29(42)38-10-9-37-16-21(20-12-17(13-33)11-18(15-38)26(20)37)24-25(28(41)35-27(24)40)22-14-34-23-3-1-2-6-39(22)23/h1-3,6,11-12,14,16,19,43H,4-5,7-10,15H2,(H,35,40,41).
What are the key properties of 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?
10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile has a molecular weight of 585.57 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[difluoro(hydroxy)methyl]piperidine-1-carbonyl]-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is sourced from PubChem (CID 142456391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).