N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide

C35H35FN6O4 — CID 66710727

IUPACN-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)Nc5ccc(Oc6ccc(F)cc6)nc5)cn4)CC3)cc2)CC1
InChIInChI=1S/C35H35FN6O4/c1-40-18-20-41(21-19-40)29-8-2-24(3-9-29)33(43)25-14-16-42(17-15-25)35(45)31-12-4-26(22-37-31)34(44)39-28-7-13-32(38-23-28)46-30-10-5-27(36)6-11-30/h2-13,22-23,25H,14-21H2,1H3,(H,39,44)
InChIKeyCSSYEVQJDFHNJP-UHFFFAOYSA-N
MW622.70 g/mol
LogP5.15
Rot. Bonds8

About N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide

N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710727) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710727
Molecular FormulaC35H35FN6O4
Molecular Weight622.70 g/mol
Exact Mass622.27
IUPAC NameN-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)Nc5ccc(Oc6ccc(F)cc6)nc5)cn4)CC3)cc2)CC1
InChIInChI=1S/C35H35FN6O4/c1-40-18-20-41(21-19-40)29-8-2-24(3-9-29)33(43)25-14-16-42(17-15-25)35(45)31-12-4-26(22-37-31)34(44)39-28-7-13-32(38-23-28)46-30-10-5-27(36)6-11-30/h2-13,22-23,25H,14-21H2,1H3,(H,39,44)
InChIKeyCSSYEVQJDFHNJP-UHFFFAOYSA-N
XLogP5.15
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710727) is N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide is CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)Nc5ccc(Oc6ccc(F)cc6)nc5)cn4)CC3)cc2)CC1.
What is the InChIKey of N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is CSSYEVQJDFHNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-40-18-20-41(21-19-40)29-8-2-24(3-9-29)33(43)25-14-16-42(17-15-25)35(45)31-12-4-26(22-37-31)34(44)39-28-7-13-32(38-23-28)46-30-10-5-27(36)6-11-30/h2-13,22-23,25H,14-21H2,1H3,(H,39,44).
What are the key properties of N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 622.70 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenoxy)-3-pyridinyl]-6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).