sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine

C54H66F4N14O4S5 — CID 163915513

About sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine

sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine (PubChem CID 163915513) has the molecular formula C54H66F4N14O4S5 and a molecular weight of 1211.54 g/mol. Its IUPAC name is sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine.

Molecular Properties

• Compound Name: sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine
• PubChem CID: 163915513
• Molecular Formula: C54H66F4N14O4S5
• Molecular Weight: 1211.54 g/mol
• Exact Mass: 1210.39
• IUPAC Name: sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine
• SMILES: Cc1cnc(N[C@H]2CCC[C@@H]2NCC(F)F)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCC[C@@H]2NCC(F)F)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.S.S.S.S
• InChI: InChI=1S/C30H31F2N7O.C24H27F2N7O.O2S.4H2S/c1-17-14-34-30(36-24-11-7-10-23(24)33-15-26(31)32)37-28(17)22-16-39(20-8-5-4-6-9-20)29-21(22)12-13-25(35-29)27-18(2)38-40-19(27)3;1-12-9-29-24(31-18-6-4-5-17(18)27-11-20(25)26)32-22(12)16-10-28-23-15(16)7-8-19(30-23)21-13(2)33-34-14(21)3;1-3-2;;;;/h4-6,8-9,12-14,16,23-24,26,33H,7,10-11,15H2,1-3H3,(H,34,36,37);7-10,17-18,20,27H,4-6,11H2,1-3H3,(H,28,30)(H,29,31,32);;4*1H2/t23-,24-;17-,18-;;;;;/m00...../s1
• InChIKey: QVXBMDXORCRKNW-NQCGMVQPSA-N
• XLogP: 10.82
• TPSA: 232.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.54
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine?

The IUPAC name of sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine (CID 163915513) is sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine.

What is the SMILES notation for sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine?

The canonical SMILES for sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine is Cc1cnc(N[C@H]2CCC[C@@H]2NCC(F)F)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCC[C@@H]2NCC(F)F)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.S.S.S.S.

What is the InChIKey of sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine?

The InChIKey is QVXBMDXORCRKNW-NQCGMVQPSA-N. The full InChI is InChI=1S/C30H31F2N7O.C24H27F2N7O.O2S.4H2S/c1-17-14-34-30(36-24-11-7-10-23(24)33-15-26(31)32)37-28(17)22-16-39(20-8-5-4-6-9-20)29-21(22)12-13-25(35-29)27-18(2)38-40-19(27)3;1-12-9-29-24(31-18-6-4-5-17(18)27-11-20(25)26)32-22(12)16-10-28-23-15(16)7-8-19(30-23)21-13(2)33-34-14(21)3;1-3-2;;;;/h4-6,8-9,12-14,16,23-24,26,33H,7,10-11,15H2,1-3H3,(H,34,36,37);7-10,17-18,20,27H,4-6,11H2,1-3H3,(H,28,30)(H,29,31,32);;4*1H2/t23-,24-;17-,18-;;;;;/m00...../s1.

What are the key properties of sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine?

sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine has a molecular weight of 1211.54 g/mol, XLogP of 10.82, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine is sourced from PubChem (CID 163915513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).