(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide

C36H27ClF3N7O4 — CID 135182961

IUPAC(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3Cl)CNC4=O)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C36H27ClF3N7O4/c1-18(48)27-15-46(29-8-5-20(10-25(27)29)44-21-11-41-17-42-12-21)16-31(49)47-14-19(34(39)40)9-30(47)36(51)45-28-4-2-3-23(33(28)38)22-6-7-24-26(32(22)37)13-43-35(24)50/h2-8,10-12,15,17,30,44H,9,13-14,16H2,1H3,(H,43,50)(H,45,51)/t30-/m0/s1
InChIKeyBAHNALNXNLLPSR-PMERELPUSA-N
MW714.10 g/mol
LogP6.47
Rot. Bonds8

About (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (PubChem CID 135182961) has the molecular formula C36H27ClF3N7O4 and a molecular weight of 714.10 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
PubChem CID135182961
Molecular FormulaC36H27ClF3N7O4
Molecular Weight714.10 g/mol
Exact Mass713.18
IUPAC Name(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3Cl)CNC4=O)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C36H27ClF3N7O4/c1-18(48)27-15-46(29-8-5-20(10-25(27)29)44-21-11-41-17-42-12-21)16-31(49)47-14-19(34(39)40)9-30(47)36(51)45-28-4-2-3-23(33(28)38)22-6-7-24-26(32(22)37)13-43-35(24)50/h2-8,10-12,15,17,30,44H,9,13-14,16H2,1H3,(H,43,50)(H,45,51)/t30-/m0/s1
InChIKeyBAHNALNXNLLPSR-PMERELPUSA-N
XLogP6.47
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.10
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (CID 135182961) is (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3Cl)CNC4=O)c2F)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The InChIKey is BAHNALNXNLLPSR-PMERELPUSA-N. The full InChI is InChI=1S/C36H27ClF3N7O4/c1-18(48)27-15-46(29-8-5-20(10-25(27)29)44-21-11-41-17-42-12-21)16-31(49)47-14-19(34(39)40)9-30(47)36(51)45-28-4-2-3-23(33(28)38)22-6-7-24-26(32(22)37)13-43-35(24)50/h2-8,10-12,15,17,30,44H,9,13-14,16H2,1H3,(H,43,50)(H,45,51)/t30-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide has a molecular weight of 714.10 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(4-chloro-1-oxo-2,3-dihydroisoindol-5-yl)-2-fluorophenyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135182961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).