tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C38H45F2N7O4 — CID 121365364

IUPACtert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(C(=O)OCc5ccccc5)CC4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCC3)cn1
InChIInChI=1S/C38H45F2N7O4/c1-38(2,3)51-37(49)45-18-14-32-31(23-45)35(42-47(32)28-12-16-44(17-13-28)36(48)50-24-25-9-6-5-7-10-25)46-15-8-11-26-19-29(27-21-41-43(4)22-27)30(34(39)40)20-33(26)46/h5-7,9-10,19-22,28,34H,8,11-18,23-24H2,1-4H3
InChIKeyJZTFGCQBFRLTTC-UHFFFAOYSA-N
MW701.82 g/mol
LogP7.57
Rot. Bonds6

About tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121365364) has the molecular formula C38H45F2N7O4 and a molecular weight of 701.82 g/mol. Its IUPAC name is tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121365364
Molecular FormulaC38H45F2N7O4
Molecular Weight701.82 g/mol
Exact Mass701.35
IUPAC Nametert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(C(=O)OCc5ccccc5)CC4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCC3)cn1
InChIInChI=1S/C38H45F2N7O4/c1-38(2,3)51-37(49)45-18-14-32-31(23-45)35(42-47(32)28-12-16-44(17-13-28)36(48)50-24-25-9-6-5-7-10-25)46-15-8-11-26-19-29(27-21-41-43(4)22-27)30(34(39)40)20-33(26)46/h5-7,9-10,19-22,28,34H,8,11-18,23-24H2,1-4H3
InChIKeyJZTFGCQBFRLTTC-UHFFFAOYSA-N
XLogP7.57
TPSA97.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121365364) is tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(C(=O)OCc5ccccc5)CC4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCC3)cn1.
What is the InChIKey of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is JZTFGCQBFRLTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2N7O4/c1-38(2,3)51-37(49)45-18-14-32-31(23-45)35(42-47(32)28-12-16-44(17-13-28)36(48)50-24-25-9-6-5-7-10-25)46-15-8-11-26-19-29(27-21-41-43(4)22-27)30(34(39)40)20-33(26)46/h5-7,9-10,19-22,28,34H,8,11-18,23-24H2,1-4H3.
What are the key properties of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 701.82 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121365364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).