2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C48H67F2N11O2 — CID 176983412

IUPAC2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCCC(CCC1CCCN(C2CN(c3ncc(C(=O)NC4C(C)(C)CC4(C)C)cn3)C2)C1)n1nc(N2CCCc3cc(C(=C/N)/C=N/C)c(C(F)F)cc32)c2c1CCN(C(C)=O)C2
InChIInChI=1S/C48H67F2N11O2/c1-8-35(14-13-31-11-9-16-58(25-31)36-26-59(27-36)46-53-23-34(24-54-46)44(63)55-45-47(3,4)29-48(45,5)6)61-40-15-18-57(30(2)62)28-39(40)43(56-61)60-17-10-12-32-19-37(33(21-51)22-52-7)38(42(49)50)20-41(32)60/h19-24,31,35-36,42,45H,8-18,25-29,51H2,1-7H3,(H,55,63)/b33-21+,52-22+
InChIKeyIWESKEACLAJFJD-WXKQWCHVSA-N
MW868.13 g/mol
LogP7.49
Rot. Bonds13

About 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 176983412) has the molecular formula C48H67F2N11O2 and a molecular weight of 868.13 g/mol. Its IUPAC name is 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
PubChem CID176983412
Molecular FormulaC48H67F2N11O2
Molecular Weight868.13 g/mol
Exact Mass867.54
IUPAC Name2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCCC(CCC1CCCN(C2CN(c3ncc(C(=O)NC4C(C)(C)CC4(C)C)cn3)C2)C1)n1nc(N2CCCc3cc(C(=C/N)/C=N/C)c(C(F)F)cc32)c2c1CCN(C(C)=O)C2
InChIInChI=1S/C48H67F2N11O2/c1-8-35(14-13-31-11-9-16-58(25-31)36-26-59(27-36)46-53-23-34(24-54-46)44(63)55-45-47(3,4)29-48(45,5)6)61-40-15-18-57(30(2)62)28-39(40)43(56-61)60-17-10-12-32-19-37(33(21-51)22-52-7)38(42(49)50)20-41(32)60/h19-24,31,35-36,42,45H,8-18,25-29,51H2,1-7H3,(H,55,63)/b33-21+,52-22+
InChIKeyIWESKEACLAJFJD-WXKQWCHVSA-N
XLogP7.49
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.13
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 176983412) is 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is CCC(CCC1CCCN(C2CN(c3ncc(C(=O)NC4C(C)(C)CC4(C)C)cn3)C2)C1)n1nc(N2CCCc3cc(C(=C/N)/C=N/C)c(C(F)F)cc32)c2c1CCN(C(C)=O)C2.
What is the InChIKey of 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The InChIKey is IWESKEACLAJFJD-WXKQWCHVSA-N. The full InChI is InChI=1S/C48H67F2N11O2/c1-8-35(14-13-31-11-9-16-58(25-31)36-26-59(27-36)46-53-23-34(24-54-46)44(63)55-45-47(3,4)29-48(45,5)6)61-40-15-18-57(30(2)62)28-39(40)43(56-61)60-17-10-12-32-19-37(33(21-51)22-52-7)38(42(49)50)20-41(32)60/h19-24,31,35-36,42,45H,8-18,25-29,51H2,1-7H3,(H,55,63)/b33-21+,52-22+.
What are the key properties of 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 868.13 g/mol, XLogP of 7.49, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pentyl]piperidin-1-yl]azetidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176983412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).