N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide

C29H24FN5O — CID 58702562

IUPACN-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide
SMILESC[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2cnc3ccccc3n2)ccn1)c1ccccc1
InChIInChI=1S/C29H24FN5O/c1-20(22-7-3-2-4-8-22)33-28-17-24(15-16-31-28)35(19-21-11-13-23(30)14-12-21)29(36)27-18-32-25-9-5-6-10-26(25)34-27/h2-18,20H,19H2,1H3,(H,31,33)/t20-/m0/s1
InChIKeyRQYWVQJDIDRSRX-FQEVSTJZSA-N
MW477.54 g/mol
LogP6.18
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide

N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide (PubChem CID 58702562) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide
PubChem CID58702562
Molecular FormulaC29H24FN5O
Molecular Weight477.54 g/mol
Exact Mass477.20
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide
SMILESC[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2cnc3ccccc3n2)ccn1)c1ccccc1
InChIInChI=1S/C29H24FN5O/c1-20(22-7-3-2-4-8-22)33-28-17-24(15-16-31-28)35(19-21-11-13-23(30)14-12-21)29(36)27-18-32-25-9-5-6-10-26(25)34-27/h2-18,20H,19H2,1H3,(H,31,33)/t20-/m0/s1
InChIKeyRQYWVQJDIDRSRX-FQEVSTJZSA-N
XLogP6.18
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide (CID 58702562) is N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide is C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2cnc3ccccc3n2)ccn1)c1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide?
The InChIKey is RQYWVQJDIDRSRX-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H24FN5O/c1-20(22-7-3-2-4-8-22)33-28-17-24(15-16-31-28)35(19-21-11-13-23(30)14-12-21)29(36)27-18-32-25-9-5-6-10-26(25)34-27/h2-18,20H,19H2,1H3,(H,31,33)/t20-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide?
N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 58702562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).