N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine

C22H27F3N8 — CID 69027707

IUPACN'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(NCCN)nc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H27F3N8/c1-15-13-32(8-9-33(15)20-5-3-18(12-29-20)22(23,24)25)14-17-11-30-31-21(17)16-2-4-19(28-10-16)27-7-6-26/h2-5,10-12,15H,6-9,13-14,26H2,1H3,(H,27,28)(H,30,31)
InChIKeySFYZVQFCTUXMFR-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.97
Rot. Bonds7

About N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine

N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine (PubChem CID 69027707) has the molecular formula C22H27F3N8 and a molecular weight of 460.51 g/mol. Its IUPAC name is N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine
PubChem CID69027707
Molecular FormulaC22H27F3N8
Molecular Weight460.51 g/mol
Exact Mass460.23
IUPAC NameN'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(NCCN)nc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H27F3N8/c1-15-13-32(8-9-33(15)20-5-3-18(12-29-20)22(23,24)25)14-17-11-30-31-21(17)16-2-4-19(28-10-16)27-7-6-26/h2-5,10-12,15H,6-9,13-14,26H2,1H3,(H,27,28)(H,30,31)
InChIKeySFYZVQFCTUXMFR-UHFFFAOYSA-N
XLogP2.97
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine (CID 69027707) is N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine is CC1CN(Cc2cn[nH]c2-c2ccc(NCCN)nc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is SFYZVQFCTUXMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8/c1-15-13-32(8-9-33(15)20-5-3-18(12-29-20)22(23,24)25)14-17-11-30-31-21(17)16-2-4-19(28-10-16)27-7-6-26/h2-5,10-12,15H,6-9,13-14,26H2,1H3,(H,27,28)(H,30,31).
What are the key properties of N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine?
N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 460.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 69027707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).