methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C30H34ClF2N5O5 — CID 155777088

IUPACmethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2nc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)ccc2F)CCN(C(=O)c2cccc(Cl)c2F)C(C)C1
InChIInChI=1S/C30H34ClF2N5O5/c1-17-14-24(36-38(17)28(41)43-29(3,4)5)35-23-11-10-21(32)22(34-23)16-30(27(40)42-6)12-13-37(18(2)15-30)26(39)19-8-7-9-20(31)25(19)33/h7-11,14,18H,12-13,15-16H2,1-6H3,(H,34,35,36)
InChIKeyTWESDNNWYANWOU-UHFFFAOYSA-N
MW618.08 g/mol
LogP6.07
Rot. Bonds6

About methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 155777088) has the molecular formula C30H34ClF2N5O5 and a molecular weight of 618.08 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
PubChem CID155777088
Molecular FormulaC30H34ClF2N5O5
Molecular Weight618.08 g/mol
Exact Mass617.22
IUPAC Namemethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2nc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)ccc2F)CCN(C(=O)c2cccc(Cl)c2F)C(C)C1
InChIInChI=1S/C30H34ClF2N5O5/c1-17-14-24(36-38(17)28(41)43-29(3,4)5)35-23-11-10-21(32)22(34-23)16-30(27(40)42-6)12-13-37(18(2)15-30)26(39)19-8-7-9-20(31)25(19)33/h7-11,14,18H,12-13,15-16H2,1-6H3,(H,34,35,36)
InChIKeyTWESDNNWYANWOU-UHFFFAOYSA-N
XLogP6.07
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.08
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

methyl (2R,4R)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methyl-1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 165035508
1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 155777082
methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate
CID 175405656
1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
CID 158626707
ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 164812696
methyl (2R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 175405560
ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 164812675
tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
CID 163303912
tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
CID 163303926
(2-amino-2-methylpropyl) (4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
CID 123132329
methyl (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
CID 121333417
methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate
CID 155777077

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 155777088) is methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1(Cc2nc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)ccc2F)CCN(C(=O)c2cccc(Cl)c2F)C(C)C1.
What is the InChIKey of methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The InChIKey is TWESDNNWYANWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N5O5/c1-17-14-24(36-38(17)28(41)43-29(3,4)5)35-23-11-10-21(32)22(34-23)16-30(27(40)42-6)12-13-37(18(2)15-30)26(39)19-8-7-9-20(31)25(19)33/h7-11,14,18H,12-13,15-16H2,1-6H3,(H,34,35,36).
What are the key properties of methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 618.08 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 155777088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).