4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide

C29H24Cl2FN5O3 — CID 118636569

IUPAC4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide
SMILESNC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2ccnc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C29H24Cl2FN5O3/c30-16-5-8-19-20(11-16)35-28(40)29(19)23(18-9-10-34-25(31)24(18)32)22-21(37(29)12-14-1-2-14)13-36(27(22)39)17-6-3-15(4-7-17)26(33)38/h3-11,14,21-23H,1-2,12-13H2,(H2,33,38)(H,35,40)/t21-,22+,23-,29+/m0/s1
InChIKeyBJZXIXJLALJMFM-LQZKXZFMSA-N
MW580.45 g/mol
LogP4.31
Rot. Bonds5

About 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide

4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide (PubChem CID 118636569) has the molecular formula C29H24Cl2FN5O3 and a molecular weight of 580.45 g/mol. Its IUPAC name is 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide.

Molecular Properties

Compound Name4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide
PubChem CID118636569
Molecular FormulaC29H24Cl2FN5O3
Molecular Weight580.45 g/mol
Exact Mass579.12
IUPAC Name4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide
SMILESNC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2ccnc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C29H24Cl2FN5O3/c30-16-5-8-19-20(11-16)35-28(40)29(19)23(18-9-10-34-25(31)24(18)32)22-21(37(29)12-14-1-2-14)13-36(27(22)39)17-6-3-15(4-7-17)26(33)38/h3-11,14,21-23H,1-2,12-13H2,(H2,33,38)(H,35,40)/t21-,22+,23-,29+/m0/s1
InChIKeyBJZXIXJLALJMFM-LQZKXZFMSA-N
XLogP4.31
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide?
The IUPAC name of 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide (CID 118636569) is 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide.
What is the SMILES notation for 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide?
The canonical SMILES for 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide is NC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2ccnc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1.
What is the InChIKey of 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide?
The InChIKey is BJZXIXJLALJMFM-LQZKXZFMSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O3/c30-16-5-8-19-20(11-16)35-28(40)29(19)23(18-9-10-34-25(31)24(18)32)22-21(37(29)12-14-1-2-14)13-36(27(22)39)17-6-3-15(4-7-17)26(33)38/h3-11,14,21-23H,1-2,12-13H2,(H2,33,38)(H,35,40)/t21-,22+,23-,29+/m0/s1.
What are the key properties of 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide?
4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide has a molecular weight of 580.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzamide is sourced from PubChem (CID 118636569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).