(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C47H46Cl2F2N12O4S — CID 157314371

About (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 157314371) has the molecular formula C47H46Cl2F2N12O4S and a molecular weight of 983.93 g/mol. Its IUPAC name is (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

• Compound Name: (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• PubChem CID: 157314371
• Molecular Formula: C47H46Cl2F2N12O4S
• Molecular Weight: 983.93 g/mol
• Exact Mass: 982.28
• IUPAC Name: (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CC[C@@H]5C[C@H](Nc6cc(F)cc(Cl)c6)C(=O)N5C4)ncnc32)cc1.O=C1[C@@H](Nc2cc(F)cc(Cl)c2)C[C@H]2CC[C@@H](Nc3ncnc4[nH]ccc34)CN12
• InChI: InChI=1S/C27H26ClFN6O3S.C20H20ClFN6O/c1-16-2-6-22(7-3-16)39(37,38)35-9-8-23-25(30-15-31-26(23)35)33-19-4-5-21-13-24(27(36)34(21)14-19)32-20-11-17(28)10-18(29)12-20;21-11-5-12(22)7-14(6-11)26-17-8-15-2-1-13(9-28(15)20(17)29)27-19-16-3-4-23-18(16)24-10-25-19/h2-3,6-12,15,19,21,24,32H,4-5,13-14H2,1H3,(H,30,31,33);3-7,10,13,15,17,26H,1-2,8-9H2,(H2,23,24,25,27)/t19-,21-,24+;13-,15-,17+/m11/s1
• InChIKey: BDKLPBPVBAORGI-DYVIVGBZSA-N
• XLogP: 7.83
• TPSA: 195.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.93
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The IUPAC name of (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 157314371) is (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

What is the SMILES notation for (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The canonical SMILES for (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CC[C@@H]5C[C@H](Nc6cc(F)cc(Cl)c6)C(=O)N5C4)ncnc32)cc1.O=C1[C@@H](Nc2cc(F)cc(Cl)c2)C[C@H]2CC[C@@H](Nc3ncnc4[nH]ccc34)CN12.

What is the InChIKey of (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The InChIKey is BDKLPBPVBAORGI-DYVIVGBZSA-N. The full InChI is InChI=1S/C27H26ClFN6O3S.C20H20ClFN6O/c1-16-2-6-22(7-3-16)39(37,38)35-9-8-23-25(30-15-31-26(23)35)33-19-4-5-21-13-24(27(36)34(21)14-19)32-20-11-17(28)10-18(29)12-20;21-11-5-12(22)7-14(6-11)26-17-8-15-2-1-13(9-28(15)20(17)29)27-19-16-3-4-23-18(16)24-10-25-19/h2-3,6-12,15,19,21,24,32H,4-5,13-14H2,1H3,(H,30,31,33);3-7,10,13,15,17,26H,1-2,8-9H2,(H2,23,24,25,27)/t19-,21-,24+;13-,15-,17+/m11/s1.

What are the key properties of (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 983.93 g/mol, XLogP of 7.83, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;(2S,6R,8aR)-2-(3-chloro-5-fluoroanilino)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 157314371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).