N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide

C22H19F6N7O — CID 122347323

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1
InChIInChI=1S/C22H19F6N7O/c23-21(24,25)14-11-15(22(26,27)28)13-16(12-14)30-20(36)35-9-7-34(8-10-35)19-5-4-18(32-33-19)31-17-3-1-2-6-29-17/h1-6,11-13H,7-10H2,(H,30,36)(H,29,31,32)
InChIKeyPNHGWHGMVYUZJG-UHFFFAOYSA-N
MW511.43 g/mol
LogP5.01
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide (PubChem CID 122347323) has the molecular formula C22H19F6N7O and a molecular weight of 511.43 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
PubChem CID122347323
Molecular FormulaC22H19F6N7O
Molecular Weight511.43 g/mol
Exact Mass511.16
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1
InChIInChI=1S/C22H19F6N7O/c23-21(24,25)14-11-15(22(26,27)28)13-16(12-14)30-20(36)35-9-7-34(8-10-35)19-5-4-18(32-33-19)31-17-3-1-2-6-29-17/h1-6,11-13H,7-10H2,(H,30,36)(H,29,31,32)
InChIKeyPNHGWHGMVYUZJG-UHFFFAOYSA-N
XLogP5.01
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-difluorophenyl)-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 56700221
N-(3,5-dimethylphenyl)-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 47001350
4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122347328
[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56699985
4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 121064963
N-(4-methoxyphenyl)-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 47001201
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336625
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carboxamide
CID 121064686
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(diethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122335459
4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]-N-phenylpiperazine-1-carboxamide
CID 56919619
2-phenyl-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 56699859
N-pyridin-2-yl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 50947239

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide (CID 122347323) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide?
The InChIKey is PNHGWHGMVYUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N7O/c23-21(24,25)14-11-15(22(26,27)28)13-16(12-14)30-20(36)35-9-7-34(8-10-35)19-5-4-18(32-33-19)31-17-3-1-2-6-29-17/h1-6,11-13H,7-10H2,(H,30,36)(H,29,31,32).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide has a molecular weight of 511.43 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 122347323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).