methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate

C30H25ClF3N5O5 — CID 155190737

IUPACmethyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Cc2cc(F)c(-c3cccc(OCc4ncc(Cl)cc4F)n3)cc2F)c(NC[C@@H]2CCO2)n1
InChIInChI=1S/C30H25ClF3N5O5/c1-42-30(41)25-6-5-24(29(39-25)36-14-18-7-8-43-18)37-27(40)10-16-9-21(33)19(12-20(16)32)23-3-2-4-28(38-23)44-15-26-22(34)11-17(31)13-35-26/h2-6,9,11-13,18H,7-8,10,14-15H2,1H3,(H,36,39)(H,37,40)/t18-/m0/s1
InChIKeyYTOIHGDNRYYLRN-SFHVURJKSA-N
MW628.01 g/mol
LogP5.36
Rot. Bonds11

About methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate

methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate (PubChem CID 155190737) has the molecular formula C30H25ClF3N5O5 and a molecular weight of 628.01 g/mol. Its IUPAC name is methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate
PubChem CID155190737
Molecular FormulaC30H25ClF3N5O5
Molecular Weight628.01 g/mol
Exact Mass627.15
IUPAC Namemethyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Cc2cc(F)c(-c3cccc(OCc4ncc(Cl)cc4F)n3)cc2F)c(NC[C@@H]2CCO2)n1
InChIInChI=1S/C30H25ClF3N5O5/c1-42-30(41)25-6-5-24(29(39-25)36-14-18-7-8-43-18)37-27(40)10-16-9-21(33)19(12-20(16)32)23-3-2-4-28(38-23)44-15-26-22(34)11-17(31)13-35-26/h2-6,9,11-13,18H,7-8,10,14-15H2,1H3,(H,36,39)(H,37,40)/t18-/m0/s1
InChIKeyYTOIHGDNRYYLRN-SFHVURJKSA-N
XLogP5.36
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.01
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate (CID 155190737) is methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)Cc2cc(F)c(-c3cccc(OCc4ncc(Cl)cc4F)n3)cc2F)c(NC[C@@H]2CCO2)n1.
What is the InChIKey of methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate?
The InChIKey is YTOIHGDNRYYLRN-SFHVURJKSA-N. The full InChI is InChI=1S/C30H25ClF3N5O5/c1-42-30(41)25-6-5-24(29(39-25)36-14-18-7-8-43-18)37-27(40)10-16-9-21(33)19(12-20(16)32)23-3-2-4-28(38-23)44-15-26-22(34)11-17(31)13-35-26/h2-6,9,11-13,18H,7-8,10,14-15H2,1H3,(H,36,39)(H,37,40)/t18-/m0/s1.
What are the key properties of methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate?
methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate has a molecular weight of 628.01 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 155190737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).