5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide

C43H52F2N10O4 — CID 155469417

IUPAC5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide
SMILESCC(Cc1ccc(N)c(NC(=O)c2ccc(C(=O)NC3CCN(CC(F)F)CC3)cn2)c1)CN1CCCC(CNC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)C1
InChIInChI=1S/C43H52F2N10O4/c1-27(24-55-16-4-5-29(25-55)21-50-40(56)30-9-12-36(48-22-30)42(58)52-35-7-3-2-6-33(35)46)19-28-8-11-34(47)38(20-28)53-43(59)37-13-10-31(23-49-37)41(57)51-32-14-17-54(18-15-32)26-39(44)45/h2-3,6-13,20,22-23,27,29,32,39H,4-5,14-19,21,24-26,46-47H2,1H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59)
InChIKeyIMFDKQJZSLPGQC-UHFFFAOYSA-N
MW810.95 g/mol
LogP4.93
Rot. Bonds15

About 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide

5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide (PubChem CID 155469417) has the molecular formula C43H52F2N10O4 and a molecular weight of 810.95 g/mol. Its IUPAC name is 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide
PubChem CID155469417
Molecular FormulaC43H52F2N10O4
Molecular Weight810.95 g/mol
Exact Mass810.41
IUPAC Name5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide
SMILESCC(Cc1ccc(N)c(NC(=O)c2ccc(C(=O)NC3CCN(CC(F)F)CC3)cn2)c1)CN1CCCC(CNC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)C1
InChIInChI=1S/C43H52F2N10O4/c1-27(24-55-16-4-5-29(25-55)21-50-40(56)30-9-12-36(48-22-30)42(58)52-35-7-3-2-6-33(35)46)19-28-8-11-34(47)38(20-28)53-43(59)37-13-10-31(23-49-37)41(57)51-32-14-17-54(18-15-32)26-39(44)45/h2-3,6-13,20,22-23,27,29,32,39H,4-5,14-19,21,24-26,46-47H2,1H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59)
InChIKeyIMFDKQJZSLPGQC-UHFFFAOYSA-N
XLogP4.93
TPSA200.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 54.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide?
The IUPAC name of 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide (CID 155469417) is 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide?
The canonical SMILES for 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide is CC(Cc1ccc(N)c(NC(=O)c2ccc(C(=O)NC3CCN(CC(F)F)CC3)cn2)c1)CN1CCCC(CNC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)C1.
What is the InChIKey of 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide?
The InChIKey is IMFDKQJZSLPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F2N10O4/c1-27(24-55-16-4-5-29(25-55)21-50-40(56)30-9-12-36(48-22-30)42(58)52-35-7-3-2-6-33(35)46)19-28-8-11-34(47)38(20-28)53-43(59)37-13-10-31(23-49-37)41(57)51-32-14-17-54(18-15-32)26-39(44)45/h2-3,6-13,20,22-23,27,29,32,39H,4-5,14-19,21,24-26,46-47H2,1H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59).
What are the key properties of 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide?
5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide has a molecular weight of 810.95 g/mol, XLogP of 4.93, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[1-[3-[4-amino-3-[[5-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]-2-methylpropyl]piperidin-3-yl]methyl]-2-N-(2-aminophenyl)pyridine-2,5-dicarboxamide is sourced from PubChem (CID 155469417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).