methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

C26H27ClF6N6O6 — CID 137366304

IUPACmethyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25ClN6O2.2C2HF3O2/c1-13-8-17-16(11-29(13)18-9-19(23)27-21-15(18)5-6-24-21)20(26-12-25-17)14-4-3-7-28(10-14)22(30)31-2;2*3-2(4,5)1(6)7/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27);2*(H,6,7)/t13-,14?;;/m1../s1
InChIKeyODKYRENUHRSRPU-LKADWNHWSA-N
MW668.98 g/mol
LogP5.17
Rot. Bonds2

About methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137366304) has the molecular formula C26H27ClF6N6O6 and a molecular weight of 668.98 g/mol. Its IUPAC name is methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID137366304
Molecular FormulaC26H27ClF6N6O6
Molecular Weight668.98 g/mol
Exact Mass668.16
IUPAC Namemethyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25ClN6O2.2C2HF3O2/c1-13-8-17-16(11-29(13)18-9-19(23)27-21-15(18)5-6-24-21)20(26-12-25-17)14-4-3-7-28(10-14)22(30)31-2;2*3-2(4,5)1(6)7/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27);2*(H,6,7)/t13-,14?;;/m1../s1
InChIKeyODKYRENUHRSRPU-LKADWNHWSA-N
XLogP5.17
TPSA161.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.98
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 137366304) is methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)N1CCCC(c2ncnc3c2CN(c2cc(Cl)nc4[nH]ccc24)[C@H](C)C3)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ODKYRENUHRSRPU-LKADWNHWSA-N. The full InChI is InChI=1S/C22H25ClN6O2.2C2HF3O2/c1-13-8-17-16(11-29(13)18-9-19(23)27-21-15(18)5-6-24-21)20(26-12-25-17)14-4-3-7-28(10-14)22(30)31-2;2*3-2(4,5)1(6)7/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,24,27);2*(H,6,7)/t13-,14?;;/m1../s1.
What are the key properties of methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 668.98 g/mol, XLogP of 5.17, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137366304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).