2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide

C20H20F3N7O2 — CID 170259319

IUPAC2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCCC(Nc2nnc(-c3ncc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)11-7-14(31)18(26-8-11)16-13-4-1-5-25-17(13)19(29-28-16)27-12-3-2-6-30(9-12)10-15(24)32/h1,4-5,7-8,12,31H,2-3,6,9-10H2,(H2,24,32)(H,27,29)
InChIKeyVRUQMKBOCGTAEZ-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.17
Rot. Bonds5

About 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide

2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide (PubChem CID 170259319) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
PubChem CID170259319
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCCC(Nc2nnc(-c3ncc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)11-7-14(31)18(26-8-11)16-13-4-1-5-25-17(13)19(29-28-16)27-12-3-2-6-30(9-12)10-15(24)32/h1,4-5,7-8,12,31H,2-3,6,9-10H2,(H2,24,32)(H,27,29)
InChIKeyVRUQMKBOCGTAEZ-UHFFFAOYSA-N
XLogP2.17
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[[5-(2-hydroxy-4-methylphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170258922
2-[3-[[5-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetic acid
CID 170258976
2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
CID 176585111
1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259441
2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
CID 170259070
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
2-[6-[[1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259546
2-[3-[[6-(3-hydroxy-5-methyl-2-pyridinyl)-4,5-dimethylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 170259568
N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-amine
CID 170553902
2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259104
2-[4-[[1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259221

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide?
The IUPAC name of 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide (CID 170259319) is 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide is NC(=O)CN1CCCC(Nc2nnc(-c3ncc(C(F)(F)F)cc3O)c3cccnc23)C1.
What is the InChIKey of 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide?
The InChIKey is VRUQMKBOCGTAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c21-20(22,23)11-7-14(31)18(26-8-11)16-13-4-1-5-25-17(13)19(29-28-16)27-12-3-2-6-30(9-12)10-15(24)32/h1,4-5,7-8,12,31H,2-3,6,9-10H2,(H2,24,32)(H,27,29).
What are the key properties of 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide?
2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide has a molecular weight of 447.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide is sourced from PubChem (CID 170259319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).