6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

C30H39FN8O2 — CID 46917465

IUPAC6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N(C)C)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C30H39FN8O2/c1-4-32-28-23(29(40)33-14-17-39-15-6-5-7-16-39)10-12-25(36-28)22-9-11-26(24(31)18-22)37-30(41)35-20-21-8-13-27(34-19-21)38(2)3/h8-13,18-19H,4-7,14-17,20H2,1-3H3,(H,32,36)(H,33,40)(H2,35,37,41)
InChIKeyYTDSLJJUVUIHOT-UHFFFAOYSA-N
MW562.69 g/mol
LogP4.32
Rot. Bonds11

About 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 46917465) has the molecular formula C30H39FN8O2 and a molecular weight of 562.69 g/mol. Its IUPAC name is 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID46917465
Molecular FormulaC30H39FN8O2
Molecular Weight562.69 g/mol
Exact Mass562.32
IUPAC Name6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N(C)C)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C30H39FN8O2/c1-4-32-28-23(29(40)33-14-17-39-15-6-5-7-16-39)10-12-25(36-28)22-9-11-26(24(31)18-22)37-30(41)35-20-21-8-13-27(34-19-21)38(2)3/h8-13,18-19H,4-7,14-17,20H2,1-3H3,(H,32,36)(H,33,40)(H2,35,37,41)
InChIKeyYTDSLJJUVUIHOT-UHFFFAOYSA-N
XLogP4.32
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 46917465) is 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N(C)C)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is YTDSLJJUVUIHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O2/c1-4-32-28-23(29(40)33-14-17-39-15-6-5-7-16-39)10-12-25(36-28)22-9-11-26(24(31)18-22)37-30(41)35-20-21-8-13-27(34-19-21)38(2)3/h8-13,18-19H,4-7,14-17,20H2,1-3H3,(H,32,36)(H,33,40)(H2,35,37,41).
What are the key properties of 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 4.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46917465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).