1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one

C27H26ClFN6O3 — CID 178130411

IUPAC1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(C)c(-c3cc(OCC4(c5ccc(F)cn5)CCO4)c4c(Cl)cnn4c3)nn2CC1
InChIInChI=1S/C27H26ClFN6O3/c1-3-24(36)33-8-6-21-17(2)25(32-34(21)10-9-33)18-12-22(26-20(28)14-31-35(26)15-18)37-16-27(7-11-38-27)23-5-4-19(29)13-30-23/h3-5,12-15H,1,6-11,16H2,2H3
InChIKeyWZRJLJCPXBPUFS-UHFFFAOYSA-N
MW537.00 g/mol
LogP3.96
Rot. Bonds6

About 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one

1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one (PubChem CID 178130411) has the molecular formula C27H26ClFN6O3 and a molecular weight of 537.00 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one
PubChem CID178130411
Molecular FormulaC27H26ClFN6O3
Molecular Weight537.00 g/mol
Exact Mass536.17
IUPAC Name1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(C)c(-c3cc(OCC4(c5ccc(F)cn5)CCO4)c4c(Cl)cnn4c3)nn2CC1
InChIInChI=1S/C27H26ClFN6O3/c1-3-24(36)33-8-6-21-17(2)25(32-34(21)10-9-33)18-12-22(26-20(28)14-31-35(26)15-18)37-16-27(7-11-38-27)23-5-4-19(29)13-30-23/h3-5,12-15H,1,6-11,16H2,2H3
InChIKeyWZRJLJCPXBPUFS-UHFFFAOYSA-N
XLogP3.96
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.00
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one (CID 178130411) is 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(C)c(-c3cc(OCC4(c5ccc(F)cn5)CCO4)c4c(Cl)cnn4c3)nn2CC1.
What is the InChIKey of 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one?
The InChIKey is WZRJLJCPXBPUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3/c1-3-24(36)33-8-6-21-17(2)25(32-34(21)10-9-33)18-12-22(26-20(28)14-31-35(26)15-18)37-16-27(7-11-38-27)23-5-4-19(29)13-30-23/h3-5,12-15H,1,6-11,16H2,2H3.
What are the key properties of 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one?
1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one has a molecular weight of 537.00 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 178130411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).