2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde

C24H32F3N5O3 — CID 170784791

IUPAC2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde
SMILESCN[C@@H]1CN(C(=O)N2CC3(CC(Cc4nccc(C5(C(F)(F)F)CC5)n4)C3)C2)CC[C@@H]1OCC=O
InChIInChI=1S/C24H32F3N5O3/c1-28-17-13-31(7-3-18(17)35-9-8-33)21(34)32-14-22(15-32)11-16(12-22)10-20-29-6-2-19(30-20)23(4-5-23)24(25,26)27/h2,6,8,16-18,28H,3-5,7,9-15H2,1H3/t17-,18+/m1/s1
InChIKeyGKYHXNRLOWEHLT-MSOLQXFVSA-N
MW495.55 g/mol
LogP2.32
Rot. Bonds7

About 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde

2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde (PubChem CID 170784791) has the molecular formula C24H32F3N5O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde
PubChem CID170784791
Molecular FormulaC24H32F3N5O3
Molecular Weight495.55 g/mol
Exact Mass495.25
IUPAC Name2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde
SMILESCN[C@@H]1CN(C(=O)N2CC3(CC(Cc4nccc(C5(C(F)(F)F)CC5)n4)C3)C2)CC[C@@H]1OCC=O
InChIInChI=1S/C24H32F3N5O3/c1-28-17-13-31(7-3-18(17)35-9-8-33)21(34)32-14-22(15-32)11-16(12-22)10-20-29-6-2-19(30-20)23(4-5-23)24(25,26)27/h2,6,8,16-18,28H,3-5,7,9-15H2,1H3/t17-,18+/m1/s1
InChIKeyGKYHXNRLOWEHLT-MSOLQXFVSA-N
XLogP2.32
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde?
The IUPAC name of 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde (CID 170784791) is 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde?
The canonical SMILES for 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde is CN[C@@H]1CN(C(=O)N2CC3(CC(Cc4nccc(C5(C(F)(F)F)CC5)n4)C3)C2)CC[C@@H]1OCC=O.
What is the InChIKey of 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde?
The InChIKey is GKYHXNRLOWEHLT-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H32F3N5O3/c1-28-17-13-31(7-3-18(17)35-9-8-33)21(34)32-14-22(15-32)11-16(12-22)10-20-29-6-2-19(30-20)23(4-5-23)24(25,26)27/h2,6,8,16-18,28H,3-5,7,9-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde?
2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde has a molecular weight of 495.55 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde is sourced from PubChem (CID 170784791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).