2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride

C49H59ClF4N12O5S2 — CID 159859609

About 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride

2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride (PubChem CID 159859609) has the molecular formula C49H59ClF4N12O5S2 and a molecular weight of 1071.67 g/mol. Its IUPAC name is 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride.

Molecular Properties

• Compound Name: 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride
• PubChem CID: 159859609
• Molecular Formula: C49H59ClF4N12O5S2
• Molecular Weight: 1071.67 g/mol
• Exact Mass: 1070.38
• IUPAC Name: 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride
• SMILES: CC(F)(F)CN.CC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.Cl
• InChI: InChI=1S/C25H28F2N6O3S.C21H23N5O2S.C3H7F2N.ClH/c1-4-17-13-31(24(34)30-15-25(3,26)27)14-19(17)21-11-28-22-12-29-23-20(33(21)22)9-10-32(23)37(35,36)18-7-5-16(2)6-8-18;1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16;1-3(4,5)2-6;/h5-12,17,19H,4,13-15H2,1-3H3,(H,30,34);4-9,12-13,15,17,22H,3,10-11H2,1-2H3;2,6H2,1H3;1H/t17-,19+;15-,17+;;/m11../s1
• InChIKey: ALPZCICCCINEKP-OLEUNIFJSA-N
• XLogP: 7.98
• TPSA: 208.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.67
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride?

The IUPAC name of 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride (CID 159859609) is 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride.

What is the SMILES notation for 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride?

The canonical SMILES for 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride is CC(F)(F)CN.CC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.Cl.

What is the InChIKey of 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride?

The InChIKey is ALPZCICCCINEKP-OLEUNIFJSA-N. The full InChI is InChI=1S/C25H28F2N6O3S.C21H23N5O2S.C3H7F2N.ClH/c1-4-17-13-31(24(34)30-15-25(3,26)27)14-19(17)21-11-28-22-12-29-23-20(33(21)22)9-10-32(23)37(35,36)18-7-5-16(2)6-8-18;1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16;1-3(4,5)2-6;/h5-12,17,19H,4,13-15H2,1-3H3,(H,30,34);4-9,12-13,15,17,22H,3,10-11H2,1-2H3;2,6H2,1H3;1H/t17-,19+;15-,17+;;/m11../s1.

What are the key properties of 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride?

2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride has a molecular weight of 1071.67 g/mol, XLogP of 7.98, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropan-1-amine;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;hydrochloride is sourced from PubChem (CID 159859609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).