[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone

C22H31F3N4O2 — CID 59747807

IUPAC[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3N2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C22H31F3N4O2/c1-14(2)21(7-3-17(12-21)27-16-5-9-31-10-6-16)20(30)29-8-4-18-19(28-29)11-15(13-26-18)22(23,24)25/h11,13-14,16-17,27-28H,3-10,12H2,1-2H3/t17-,21+/m1/s1
InChIKeyHBDNNZGMESPQRC-UTKZUKDTSA-N
MW440.51 g/mol
LogP3.78
Rot. Bonds4

About [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone (PubChem CID 59747807) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone
PubChem CID59747807
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3N2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C22H31F3N4O2/c1-14(2)21(7-3-17(12-21)27-16-5-9-31-10-6-16)20(30)29-8-4-18-19(28-29)11-15(13-26-18)22(23,24)25/h11,13-14,16-17,27-28H,3-10,12H2,1-2H3/t17-,21+/m1/s1
InChIKeyHBDNNZGMESPQRC-UTKZUKDTSA-N
XLogP3.78
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone (CID 59747807) is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3N2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone?
The InChIKey is HBDNNZGMESPQRC-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c1-14(2)21(7-3-17(12-21)27-16-5-9-31-10-6-16)20(30)29-8-4-18-19(28-29)11-15(13-26-18)22(23,24)25/h11,13-14,16-17,27-28H,3-10,12H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone?
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone has a molecular weight of 440.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,2-c]pyridazin-2-yl]methanone is sourced from PubChem (CID 59747807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).