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

C20H21F3N6 — CID 168937044

IUPAC5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine
SMILESC[C@H]1CN(c2c(NCc3cc4nccnc4cc3F)cncc2C(F)F)CCN1
InChIInChI=1S/C20H21F3N6/c1-12-11-29(5-4-25-12)19-14(20(22)23)9-24-10-18(19)28-8-13-6-16-17(7-15(13)21)27-3-2-26-16/h2-3,6-7,9-10,12,20,25,28H,4-5,8,11H2,1H3/t12-/m0/s1
InChIKeyNLNGAGHDAOEZJA-LBPRGKRZSA-N
MW402.42 g/mol
LogP3.51
Rot. Bonds5

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

5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine (PubChem CID 168937044) has the molecular formula C20H21F3N6 and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine
PubChem CID168937044
Molecular FormulaC20H21F3N6
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine
SMILESC[C@H]1CN(c2c(NCc3cc4nccnc4cc3F)cncc2C(F)F)CCN1
InChIInChI=1S/C20H21F3N6/c1-12-11-29(5-4-25-12)19-14(20(22)23)9-24-10-18(19)28-8-13-6-16-17(7-15(13)21)27-3-2-26-16/h2-3,6-7,9-10,12,20,25,28H,4-5,8,11H2,1H3/t12-/m0/s1
InChIKeyNLNGAGHDAOEZJA-LBPRGKRZSA-N
XLogP3.51
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine?
The IUPAC name of 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine (CID 168937044) is 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine?
The canonical SMILES for 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine is C[C@H]1CN(c2c(NCc3cc4nccnc4cc3F)cncc2C(F)F)CCN1.
What is the InChIKey of 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine?
The InChIKey is NLNGAGHDAOEZJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F3N6/c1-12-11-29(5-4-25-12)19-14(20(22)23)9-24-10-18(19)28-8-13-6-16-17(7-15(13)21)27-3-2-26-16/h2-3,6-7,9-10,12,20,25,28H,4-5,8,11H2,1H3/t12-/m0/s1.
What are the key properties of 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine?
5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine has a molecular weight of 402.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[(7-fluoroquinoxalin-6-yl)methyl]-4-[(3S)-3-methylpiperazin-1-yl]pyridin-3-amine is sourced from PubChem (CID 168937044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).