N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide

C22H29ClF3N5O5 — CID 168917248

About N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide

N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide (PubChem CID 168917248) has the molecular formula C22H29ClF3N5O5 and a molecular weight of 535.95 g/mol. Its IUPAC name is N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide
• PubChem CID: 168917248
• Molecular Formula: C22H29ClF3N5O5
• Molecular Weight: 535.95 g/mol
• Exact Mass: 535.18
• IUPAC Name: N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide
• SMILES: CC1([C@H](NC(=O)C(F)F)C(=O)N2CC3(CC3)C[C@H]2C(=O)NN(C[C@@H]2CCNC2=O)C(=O)[C@H](F)Cl)CC1
• InChI: InChI=1S/C22H29ClF3N5O5/c1-21(3-4-21)13(28-18(34)15(25)26)19(35)30-10-22(5-6-22)8-12(30)17(33)29-31(20(36)14(23)24)9-11-2-7-27-16(11)32/h11-15H,2-10H2,1H3,(H,27,32)(H,28,34)(H,29,33)/t11-,12-,13+,14-/m0/s1
• InChIKey: SSEFRJJYJJRBOE-FQUUOJAGSA-N
• XLogP: 0.45
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide?

The IUPAC name of N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide (CID 168917248) is N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide is CC1([C@H](NC(=O)C(F)F)C(=O)N2CC3(CC3)C[C@H]2C(=O)NN(C[C@@H]2CCNC2=O)C(=O)[C@H](F)Cl)CC1.

What is the InChIKey of N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide?

The InChIKey is SSEFRJJYJJRBOE-FQUUOJAGSA-N. The full InChI is InChI=1S/C22H29ClF3N5O5/c1-21(3-4-21)13(28-18(34)15(25)26)19(35)30-10-22(5-6-22)8-12(30)17(33)29-31(20(36)14(23)24)9-11-2-7-27-16(11)32/h11-15H,2-10H2,1H3,(H,27,32)(H,28,34)(H,29,33)/t11-,12-,13+,14-/m0/s1.

What are the key properties of N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide?

N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide has a molecular weight of 535.95 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(6S)-6-[[[(2R)-2-chloro-2-fluoroacetyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]carbamoyl]-5-azaspiro[2.4]heptan-5-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 168917248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).