(2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide

C21H23F6N7O2 — CID 171493542

IUPAC(2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide
SMILESC[C@H](NC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)N[C@@H]1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H23F6N7O2/c1-10(17(35)31-14-3-2-13-15(21(25,26)27)18(36)33-32-16(13)14)30-12-4-6-34(7-5-12)19-28-8-11(9-29-19)20(22,23)24/h8-10,12,14,30H,2-7H2,1H3,(H,31,35)(H,33,36)/t10-,14+/m0/s1
InChIKeyDSFUOQJCQXQBEF-IINYFYTJSA-N
MW519.45 g/mol
LogP2.35
Rot. Bonds5

About (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide

(2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide (PubChem CID 171493542) has the molecular formula C21H23F6N7O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide
PubChem CID171493542
Molecular FormulaC21H23F6N7O2
Molecular Weight519.45 g/mol
Exact Mass519.18
IUPAC Name(2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide
SMILESC[C@H](NC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)N[C@@H]1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H23F6N7O2/c1-10(17(35)31-14-3-2-13-15(21(25,26)27)18(36)33-32-16(13)14)30-12-4-6-34(7-5-12)19-28-8-11(9-29-19)20(22,23)24/h8-10,12,14,30H,2-7H2,1H3,(H,31,35)(H,33,36)/t10-,14+/m0/s1
InChIKeyDSFUOQJCQXQBEF-IINYFYTJSA-N
XLogP2.35
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide?
The IUPAC name of (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide (CID 171493542) is (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide?
The canonical SMILES for (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide is C[C@H](NC1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)N[C@@H]1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide?
The InChIKey is DSFUOQJCQXQBEF-IINYFYTJSA-N. The full InChI is InChI=1S/C21H23F6N7O2/c1-10(17(35)31-14-3-2-13-15(21(25,26)27)18(36)33-32-16(13)14)30-12-4-6-34(7-5-12)19-28-8-11(9-29-19)20(22,23)24/h8-10,12,14,30H,2-7H2,1H3,(H,31,35)(H,33,36)/t10-,14+/m0/s1.
What are the key properties of (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide?
(2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide has a molecular weight of 519.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]propanamide is sourced from PubChem (CID 171493542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).