methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate

C27H32FN5O4 — CID 86683886

IUPACmethyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1Nc1cncc2ccccc12
InChIInChI=1S/C27H32FN5O4/c1-27(2,3)37-26(35)32-21-12-8-7-11-20(21)30-24-19(28)13-18(25(34)36-4)23(33-24)31-22-15-29-14-16-9-5-6-10-17(16)22/h5-6,9-10,13-15,20-21H,7-8,11-12H2,1-4H3,(H,32,35)(H2,30,31,33)/t20-,21+/m1/s1
InChIKeyPSVFLSMSTWDELD-RTWAWAEBSA-N
MW509.58 g/mol
LogP5.55
Rot. Bonds6

About methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate

methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate (PubChem CID 86683886) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate
PubChem CID86683886
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Namemethyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1Nc1cncc2ccccc12
InChIInChI=1S/C27H32FN5O4/c1-27(2,3)37-26(35)32-21-12-8-7-11-20(21)30-24-19(28)13-18(25(34)36-4)23(33-24)31-22-15-29-14-16-9-5-6-10-17(16)22/h5-6,9-10,13-15,20-21H,7-8,11-12H2,1-4H3,(H,32,35)(H2,30,31,33)/t20-,21+/m1/s1
InChIKeyPSVFLSMSTWDELD-RTWAWAEBSA-N
XLogP5.55
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

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CID 16030622
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CID 68296489
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CID 22581198
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CID 3458802
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CID 3459482
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CID 3459483
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CID 3459485
CID 3459485

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate (CID 86683886) is methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate is COC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1Nc1cncc2ccccc12.
What is the InChIKey of methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate?
The InChIKey is PSVFLSMSTWDELD-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-27(2,3)37-26(35)32-21-12-8-7-11-20(21)30-24-19(28)13-18(25(34)36-4)23(33-24)31-22-15-29-14-16-9-5-6-10-17(16)22/h5-6,9-10,13-15,20-21H,7-8,11-12H2,1-4H3,(H,32,35)(H2,30,31,33)/t20-,21+/m1/s1.
What are the key properties of methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate?
methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-(isoquinolin-4-ylamino)-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 86683886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).