N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine

C20H20F4N6 — CID 168937151

IUPACN-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine
SMILESC[C@H]1CN(c2c(NCc3cc4nccnc4cc3F)cncc2C(F)(F)F)CCN1
InChIInChI=1S/C20H20F4N6/c1-12-11-30(5-4-26-12)19-14(20(22,23)24)9-25-10-18(19)29-8-13-6-16-17(7-15(13)21)28-3-2-27-16/h2-3,6-7,9-10,12,26,29H,4-5,8,11H2,1H3/t12-/m0/s1
InChIKeyPXBWDLQVVKDGIP-LBPRGKRZSA-N
MW420.41 g/mol
LogP3.59
Rot. Bonds4

About N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine

N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine (PubChem CID 168937151) has the molecular formula C20H20F4N6 and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine
PubChem CID168937151
Molecular FormulaC20H20F4N6
Molecular Weight420.41 g/mol
Exact Mass420.17
IUPAC NameN-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine
SMILESC[C@H]1CN(c2c(NCc3cc4nccnc4cc3F)cncc2C(F)(F)F)CCN1
InChIInChI=1S/C20H20F4N6/c1-12-11-30(5-4-26-12)19-14(20(22,23)24)9-25-10-18(19)29-8-13-6-16-17(7-15(13)21)28-3-2-27-16/h2-3,6-7,9-10,12,26,29H,4-5,8,11H2,1H3/t12-/m0/s1
InChIKeyPXBWDLQVVKDGIP-LBPRGKRZSA-N
XLogP3.59
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine (CID 168937151) is N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine is C[C@H]1CN(c2c(NCc3cc4nccnc4cc3F)cncc2C(F)(F)F)CCN1.
What is the InChIKey of N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine?
The InChIKey is PXBWDLQVVKDGIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F4N6/c1-12-11-30(5-4-26-12)19-14(20(22,23)24)9-25-10-18(19)29-8-13-6-16-17(7-15(13)21)28-3-2-27-16/h2-3,6-7,9-10,12,26,29H,4-5,8,11H2,1H3/t12-/m0/s1.
What are the key properties of N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine?
N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine has a molecular weight of 420.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 168937151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).